7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 99781
• Molecular Formular: C10H9FN2O2
• Molecular Mass: 208.1890632
• Monoisotopic Mass: 208.06480576
• SMILES: N1(CC(=O)Nc2c(cc(cc2)F)C1=O)C
• Canonical SMILES: O=C1CN(C)C(=O)c2c(N1)ccc(c2)F
• InChI: InChI=1S/C10H9FN2O2/c1-13-5-9(14)12-8-3-2-6(11)4-7(8)10(13)15/h2-4H,5H2,1H3,(H,12,14)
• InChIKey: BKHGZIQXTHAVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 7-fluoro-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
• Synonyms: 3,4-Dihydro-7-fluoro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione 97%

Database IDs

• MDL Number: MFCD01063090
• PubChem SID: 162086029
• PubChem CID: 658990

CALCULATED PROPERTIES

• Log P: 1.0029795
• Molar Refractivity: 53.4501 cm^3
• Polarizability: 18.937971 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.247346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0029795
• LogD (pH = 7.4): 1.0029737

PROPERTIES

Safety Information

• Storage Warning: Irritant