Metabolite Dehydro-aripiprazole unnamed epoxide metabolite

Name
Dehydro-aripiprazole unnamed epoxide metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 460.36
Monoisotopic: 459.111647
Chemical Formula
C23H23Cl2N3O3
InChI Key
ATDQBUMWPPHCEX-UHFFFAOYSA-N
InChI
InChI=1S/C23H23Cl2N3O3/c24-17-4-3-5-19(20(17)25)28-11-9-27(10-12-28)8-1-2-13-30-15-6-7-16-18(14-15)26-23(29)22-21(16)31-22/h3-7,14H,1-2,8-13H2,(H,26,29)
IUPAC Name
5-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2H,3H-oxireno[2,3-c]quinolin-2-one
SMILES
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(C=C3)C3=C(O3)C(=O)N4)CC2)=C1Cl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-4b513f8cd5564ce6d2de
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0021900000-814cc347b829880ae145
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-618ec3a1a634e50ad102
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2031900000-6e9ea47e2f81295fb01a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00bj-1390000000-3d009c40419c82884ea3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05gi-4941800000-5127684b08b1511b66e0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-203.9899
predicted
DeepCCS 1.0 (2019)
[M+H]+206.34792
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.47902
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0289 mg/mLALOGPS
logP5.17ALOGPS
logP4.08Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.24Chemaxon
pKa (Strongest Basic)7.45Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area57.34 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity125.78 m3·mol-1Chemaxon
Polarizability47.95 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon