7-bromo-5-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 179870
• Molecular Formular: C15H12BrClN2O
• Molecular Mass: 351.62558
• Monoisotopic Mass: 349.98215269
• SMILES: C1(c2c(NC(=O)CN1)ccc(c2)Br)c1c(Cl)cccc1
• Canonical SMILES: O=C1CNC(c2c(N1)ccc(c2)Br)c1ccccc1Cl
• InChI: InChI=1S/C15H12BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7,15,18H,8H2,(H,19,20)
• InChIKey: DGRUSQDROUHISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-bromo-5-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• Synonyms: Dihydrofenazepam

Database IDs

• PubChem SID: 164235780
• PubChem CID: 2857619

CALCULATED PROPERTIES

• Acid pKa: 12.9718075
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3282223
• LogD (pH = 7.4): 3.6222727
• Log P: 3.6276715
• Molar Refractivity: 84.3203 cm^3
• Polarizability: 32.07668 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Benzodiazepine agonist

Product Information

• Application(s): Psychosedative; Tranquilizer