8-fluoro-3-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 353891
• Molecular Formular: C16H18FN3O4S
• Molecular Mass: 367.3952232
• Monoisotopic Mass: 367.10020529
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H18FN3O4S/c1-25(23,24)20-7-3-6-19(8-9-20)16(22)12-10-18-14-11(15(12)21)4-2-5-13(14)17/h2,4-5,10H,3,6-9H2,1H3,(H,18,21)
• InChIKey: QKCUNGKFTXDCPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-fluoro-3-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1H-quinolin-4-one
• Synonyms: 8-fluoro-3-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0665894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06177657
• LogD (pH = 7.4): -0.5054193
• Log P: -0.050703038
• Molar Refractivity: 91.7127 cm^3
• Polarizability: 34.574432 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.2
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 1