8-fluoro-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

• ChemBase ID: 245888
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: C1(=O)c2c(NCC(N1)C)cc(cc2)F
• Canonical SMILES: CC1CNc2c(C(=O)N1)ccc(c2)F
• InChI: InChI=1S/C10H11FN2O/c1-6-5-12-9-4-7(11)2-3-8(9)10(14)13-6/h2-4,6,12H,5H2,1H3,(H,13,14)
• InChIKey: LTKLSCXWRDJWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
• IUPAC Traditional name: 8-fluoro-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
• Synonyms: 8-fluoro-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

Database IDs

• MDL Number: MFCD23144170
• PubChem SID: 164301798
• PubChem CID: 71757821

CALCULATED PROPERTIES

• Acid pKa: 15.200146
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.557996
• LogD (pH = 7.4): 1.558091
• Log P: 1.5580924
• Molar Refractivity: 52.8931 cm^3
• Polarizability: 18.807468 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.476

Product Information

• Purity: 95%