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

• ChemBase ID: 113621
• Molecular Formular: C15H12BrFN2O
• Molecular Mass: 335.1709832
• Monoisotopic Mass: 334.01170323
• SMILES: c12C(NCC(=O)Nc1ccc(c2)Br)c1ccc(cc1)F
• Canonical SMILES: O=C1CNC(c2c(N1)ccc(c2)Br)c1ccc(cc1)F
• InChI: InChI=1S/C15H12BrFN2O/c16-10-3-6-13-12(7-10)15(18-8-14(20)19-13)9-1-4-11(17)5-2-9/h1-7,15,18H,8H2,(H,19,20)
• InChIKey: DWFUKXRQQRNGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04444687
• PubChem SID: 162099059
• PubChem CID: 2770964

CALCULATED PROPERTIES

• Acid pKa: 12.972199
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5475802
• LogD (pH = 7.4): 3.149371
• Log P: 3.1663287
• Molar Refractivity: 79.7319 cm^3
• Polarizability: 29.904343 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.395

Product Information

• Purity: 95+%