Metabolite zopiclone-N-oxide

Name
zopiclone-N-oxide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 404.808
Monoisotopic: 404.099980769
Chemical Formula
C17H17ClN6O4
InChI Key
IPTIKKTXLHVRKN-UHFFFAOYSA-N
InChI
InChI=1S/C17H17ClN6O4/c1-24(27)8-6-22(7-9-24)17(26)28-16-14-13(19-4-5-20-14)15(25)23(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
IUPAC Name
6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 1-methyl-1-oxo-1lambda5-piperazine-4-carboxylate
SMILES
CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000i-9613000000-d0e6375bc5d9e037ced2
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.9890807
predicted
DarkChem Lite v0.1.0
[M-H]-200.4512807
predicted
DarkChem Lite v0.1.0
[M-H]-200.9726807
predicted
DarkChem Lite v0.1.0
[M-H]-197.9890807
predicted
DarkChem Lite v0.1.0
[M-H]-200.4512807
predicted
DarkChem Lite v0.1.0
[M-H]-200.9726807
predicted
DarkChem Lite v0.1.0
[M-H]-184.80565
predicted
DeepCCS 1.0 (2019)
[M-H]-184.80565
predicted
DeepCCS 1.0 (2019)
[M+H]+198.4747807
predicted
DarkChem Lite v0.1.0
[M+H]+200.5929807
predicted
DarkChem Lite v0.1.0
[M+H]+201.6127807
predicted
DarkChem Lite v0.1.0
[M+H]+198.4747807
predicted
DarkChem Lite v0.1.0
[M+H]+200.5929807
predicted
DarkChem Lite v0.1.0
[M+H]+201.6127807
predicted
DarkChem Lite v0.1.0
[M+H]+187.16365
predicted
DeepCCS 1.0 (2019)
[M+H]+187.16365
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.3540807
predicted
DarkChem Lite v0.1.0
[M+Na]+200.8770807
predicted
DarkChem Lite v0.1.0
[M+Na]+200.9849807
predicted
DarkChem Lite v0.1.0
[M+Na]+198.3540807
predicted
DarkChem Lite v0.1.0
[M+Na]+200.8770807
predicted
DarkChem Lite v0.1.0
[M+Na]+200.9849807
predicted
DarkChem Lite v0.1.0
[M+Na]+194.15746
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.15746
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060913
Predicted Properties
PropertyValueSource
Water Solubility0.319 mg/mLALOGPS
logP-0.35ALOGPS
logP-0.32Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)8Chemaxon
pKa (Strongest Basic)2.68Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area115.4 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity97.93 m3·mol-1Chemaxon
Polarizability38.65 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon