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

• ChemBase ID: 278370
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: c12NC(=O)CCN(c1ccc(c2)F)C
• Canonical SMILES: O=C1CCN(c2c(N1)cc(F)cc2)C
• InChI: InChI=1S/C10H11FN2O/c1-13-5-4-10(14)12-8-6-7(11)2-3-9(8)13/h2-3,6H,4-5H2,1H3,(H,12,14)
• InChIKey: DFBCXCZXBWSZDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982560
• PubChem SID: 164334280
• PubChem CID: 53626260

CALCULATED PROPERTIES

• Acid pKa: 13.193062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.399362
• LogD (pH = 7.4): 1.4000344
• Log P: 1.4000437
• Molar Refractivity: 53.7063 cm^3
• Polarizability: 19.002655 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.814

Product Information

• Purity: 95%