Metabolite Oxazepam

Name
Oxazepam
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 286.713
Monoisotopic: 286.050905313
Chemical Formula
C15H11ClN2O2
InChI Key
ADIMAYPTOBDMTL-UHFFFAOYSA-N
InChI
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
IUPAC Name
7-chloro-3-hydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
SMILES
OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052f-0290000000-addf4d0fa6f665ee3caf
GC-MS Spectrum - EI-BGC-MSsplash10-0699-7490000000-e90f4b8174c78110a07a
GC-MS Spectrum - EI-BGC-MSsplash10-0pxr-6490000000-98a9035e85eeea7c02e5
Mass Spectrum (Electron Ionization)MSsplash10-05r0-5590000000-87245820addec0215473
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0a4i-0090000000-dc62fcc1bbffbe41a418
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-000i-0090000000-0babffe4ebd04774afee
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-000i-0090000000-93028caba51f80d16e67
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0006-0490000000-e36258d846328fd12f7d
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0udi-0900000000-d4bd0b0355dc42f3606f
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-000i-0090000000-cb90c6162b5e9a189120
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-000i-0090000000-cfdd9662d1f355ecf572
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-052f-0090000000-1c26508a42811abbe1cb
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0udl-0980000000-870c5260836b760916d2
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0006-0090000000-f0561f08464034626ee2
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0a4i-0090000000-d55c5dfc5658fa7a4e05
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-000i-0090000000-7682f5c8dc13b49aa59e
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-014i-0090000000-526eef46646595e92a99
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0090000000-21ba02c0de7b6e8c51ff
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-014r-0090000000-61c68689382573975141
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0006-0090000000-74e04f10a2b801bba9ba
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0006-0490000000-31f82dff12f0e9088719
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0f6x-0960000000-90758cc09aa77510b07c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0w2c-1920000000-c885875f53b407082d2c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000i-0090000000-ff519596d2f3661430c9
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00kr-0090000000-be9b911b5bceb5198ddf
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0006-0090000000-0f188e3108f6469a5b48
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0006-0490000000-42926fc509d963549129
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0f6x-0960000000-38ad8b94aca33eb321e0
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udl-1920000000-5bbf6943424b7702e596
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-014i-0090000000-e8e44c252369ee147dfb
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00ko-0190000000-28e03cc6951a989a43bb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-af733d56f920477feef3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052u-2090000000-5fe1bf2109394bceeeed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-63a187614197bead88a3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-8090000000-87eae019935a8f163b44
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-0950000000-d7fb4ab0b51c2cd780ed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9620000000-8aa77257313ec82295dc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-f9e39f4e4d815d85b56c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052u-2090000000-5fe1bf2109394bceeeed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-ff4fa25a2cdfc1c178c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001c-9080000000-6e63cfdef501e748f737
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0940000000-a28febc1a75633d060f1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9520000000-f8d807f2663a21fb0c91
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-166.9946419
predicted
DarkChem Lite v0.1.0
[M-H]-166.9908419
predicted
DarkChem Lite v0.1.0
[M-H]-167.0011419
predicted
DarkChem Lite v0.1.0
[M-H]-160.16872
predicted
DeepCCS 1.0 (2019)
[M-H]-166.9946419
predicted
DarkChem Lite v0.1.0
[M-H]-166.9908419
predicted
DarkChem Lite v0.1.0
[M-H]-167.0011419
predicted
DarkChem Lite v0.1.0
[M-H]-160.16872
predicted
DeepCCS 1.0 (2019)
[M+H]+167.5434419
predicted
DarkChem Lite v0.1.0
[M+H]+167.5123419
predicted
DarkChem Lite v0.1.0
[M+H]+167.6384419
predicted
DarkChem Lite v0.1.0
[M+H]+162.52672
predicted
DeepCCS 1.0 (2019)
[M+H]+167.5434419
predicted
DarkChem Lite v0.1.0
[M+H]+167.5123419
predicted
DarkChem Lite v0.1.0
[M+H]+167.6384419
predicted
DarkChem Lite v0.1.0
[M+H]+162.52672
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.4315419
predicted
DarkChem Lite v0.1.0
[M+Na]+167.3345419
predicted
DarkChem Lite v0.1.0
[M+Na]+167.0114419
predicted
DarkChem Lite v0.1.0
[M+Na]+168.61986
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.4315419
predicted
DarkChem Lite v0.1.0
[M+Na]+167.3345419
predicted
DarkChem Lite v0.1.0
[M+Na]+167.0114419
predicted
DarkChem Lite v0.1.0
[M+Na]+168.61986
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014980
KEGG Compound
C07359
ChemSpider
4455
BindingDB
85031
ChEBI
7823
ChEMBL
CHEMBL568
PharmGKB
PA450731
Wikipedia
Oxazepam
Predicted Properties
PropertyValueSource
Water Solubility0.0881 mg/mLALOGPS
logP2.01ALOGPS
logP2.92Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)10.61Chemaxon
pKa (Strongest Basic)-1.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area61.69 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity77.89 m3·mol-1Chemaxon
Polarizability28.38 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon