7-bromo-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 113622
• Molecular Formular: C15H10BrFN2O
• Molecular Mass: 333.1551032
• Monoisotopic Mass: 331.99605317
• SMILES: c12C(=NCC(=O)Nc1ccc(c2)Br)c1ccc(cc1)F
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccc(cc1)F
• InChI: InChI=1S/C15H10BrFN2O/c16-10-3-6-13-12(7-10)15(18-8-14(20)19-13)9-1-4-11(17)5-2-9/h1-7H,8H2,(H,19,20)
• InChIKey: KRYUMWJRJFGGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-(4-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-bromo-5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: 7-Bromo-5-(4-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one

Database IDs

• MDL Number: MFCD04444692
• PubChem SID: 162099352
• PubChem CID: 2049491

CALCULATED PROPERTIES

• Acid pKa: 12.289937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5190876
• LogD (pH = 7.4): 3.5194209
• Log P: 3.5194304
• Molar Refractivity: 79.7304 cm^3
• Polarizability: 29.121868 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.271

Product Information

• Purity: 95+%