7-chloro-1-ethyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 166412
• Molecular Formular: C17H15ClN2O
• Molecular Mass: 298.7668
• Monoisotopic Mass: 298.08729079
• SMILES: N1(C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1)CC
• Canonical SMILES: CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1
• InChI: InChI=1S/C17H15ClN2O/c1-2-20-15-9-8-13(18)10-14(15)17(19-11-16(20)21)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
• InChIKey: PMOYAPWQLZTKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-ethyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
• Synonyms: 7-Chloro-1-ethyl-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one; 7-Chloro-1-ethyl-5-phenyl-1,3-dihydrobenzo[e][1,4]diazepin-2-one; N-Ethylnordiazepam; N-Desmethyl-N-ethyl Diazepam

Database IDs

• CAS Number: 5571-65-3
• PubChem SID: 162260545
• PubChem CID: 623112

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.432877
• Log P: 3.4328945
• Molar Refractivity: 84.5605 cm^3
• Polarizability: 32.15929 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4315045

DETAILS

Toronto Research Chemicals - D291500

A metabolite of Diazepam (D416855).

REFERENCES

• Andersson, T., et al.: Eur. J. Clin. Pharmacol., 39, 51 (1990)
• Carlile, D., et al.: Br. J. Clin. Pharmacol., 47, 625 (1990)
• Weaver, R., et al.: Xenobiotica, 31, 499 (1990)
• Margolis, J., et al.: Drug Metab. Dispos., 31, 606 (1990)