7-chloro-1-methyl-5-(2H5)phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 166846
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: N1(C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1)C
• Canonical SMILES: Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1
• InChI: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-methyl-5-(^2H₅)phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-1-methyl-5-(^2H₅)phenyl-3H-1,4-benzodiazepin-2-one
• Synonyms: 7-Chloro-1,3-dihydro-1-methyl-5-(phenyl-d5)-2H-1,4-benzodiazepin-2-one; 1-Methyl-5-(phenyl-d5)-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one; Alboral-d5; Aliseum-d5; Alupram-d5; Apaurin-d5; Diacepan-d5; Diaceplex-d5; Dialag-d5; Novazam-d5; Valium-d5; Diazepam-d5

Database IDs

• CAS Number: 65854-76-4
• PubChem SID: 162260979
• PubChem CID: 45358967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0749424
• LogD (pH = 7.4): 3.0760722
• Log P: 3.0760865
• Molar Refractivity: 79.8119 cm^3
• Polarizability: 30.341345 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D416858

Labelled Diazepam, an anxiolytic; muscle relaxant (skeletal); anticonvulsant.Diazepam is a Controlled substance (depressant).

REFERENCES

• MacDonald, A., et al.: Anal. Profiles Drug Subs., 1, 79 (1972)
• Mandelli, M., et al.: Clin. Pharmacokinet., 3, 72 (1972)
• Bertilsson, L., et al.: Pharmacol. Ther., 45, 85 (1972)
• Murray, J.B., et al.: J. Psychol., 124, 655 (1972)
• Pellock, J.M., et al.: D