Metabolite N-desmethylclobazam

Name
N-desmethylclobazam
Description
Not Available
Structure
Synonyms
norclobazam
UNII
MZ4L647O2H
CAS number
Not Available
Weight
Average: 286.713
Monoisotopic: 286.050905313
Chemical Formula
C15H11ClN2O2
InChI Key
RRTVVRIFVKKTJK-UHFFFAOYSA-N
InChI
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)
IUPAC Name
8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione
SMILES
OC1=NC2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4l-1190000000-9a24557fa76e55aad36d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-e857e401049f4d9661a3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-c100dfaafb950a2b5e0a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-e0a6504d5873ab4f9b6b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-809f2ec84cd824517a6e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0090000000-73c1c3fad1e439811043
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-015l-0090000000-0ad6104abbc0881b0637
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.1134419
predicted
DarkChem Lite v0.1.0
[M-H]-160.36842
predicted
DeepCCS 1.0 (2019)
[M+H]+165.9091419
predicted
DarkChem Lite v0.1.0
[M+H]+162.72643
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.2045419
predicted
DarkChem Lite v0.1.0
[M+Na]+168.81958
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060970
ChemSpider
80921
ChEBI
190616
ChEMBL
CHEMBL2260842
ZINC
ZINC000005933892
Predicted Properties
PropertyValueSource
Water Solubility0.0387 mg/mLALOGPS
logP2.44ALOGPS
logP2.69Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)5.8Chemaxon
pKa (Strongest Basic)-7.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area49.41 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity77.18 m3·mol-1Chemaxon
Polarizability28.05 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon