N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-7-yl)acetamide

• ChemBase ID: 158933
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1ccccc1C1=NCC(=O)N(c2c1cc(cc2)NC(=O)C)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1
• InChI: InChI=1S/C18H17N3O2/c1-12(22)20-14-8-9-16-15(10-14)18(13-6-4-3-5-7-13)19-11-17(23)21(16)2/h3-10H,11H2,1-2H3,(H,20,22)
• InChIKey: HKNJNIPWIANCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-7-yl)acetamide
• IUPAC Traditional name: N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-7-yl)acetamide
• Synonyms: N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-7-yl)acetamide; 7-Acetamido Nimetazepam

Database IDs

• CAS Number: 56396-30-6
• PubChem SID: 162253068
• PubChem CID: 71312743

CALCULATED PROPERTIES

• Acid pKa: 14.260759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7065336
• LogD (pH = 7.4): 1.7097116
• Log P: 1.7097522
• Molar Refractivity: 89.8701 cm^3
• Polarizability: 33.335564 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A158475

A metabolite of Nimetazepam.

REFERENCES

• Yanagi, Y., et al.: Xenobiotica, 5, 245 (1975)