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

• ChemBase ID: 113683
• Molecular Formular: C16H15FN2O
• Molecular Mass: 270.3015032
• Monoisotopic Mass: 270.11684133
• SMILES: c12C(NCC(=O)Nc1ccc(c2)C)c1ccc(cc1)F
• Canonical SMILES: O=C1CNC(c2c(N1)ccc(c2)C)c1ccc(cc1)F
• InChI: InChI=1S/C16H15FN2O/c1-10-2-7-14-13(8-10)16(18-9-15(20)19-14)11-3-5-12(17)6-4-11/h2-8,16,18H,9H2,1H3,(H,19,20)
• InChIKey: ZOMZHLAUDUPOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04444686
• PubChem SID: 162098042
• PubChem CID: 4135300

CALCULATED PROPERTIES

• Acid pKa: 13.287355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1734757
• LogD (pH = 7.4): 2.8871903
• Log P: 2.9109976
• Molar Refractivity: 77.1503 cm^3
• Polarizability: 28.845758 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.895

Product Information

• Purity: 95+%