1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 792147
• Molecular Formular: C16H18FN3O2
• Molecular Mass: 303.3314232
• Monoisotopic Mass: 303.13830505
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C16H18FN3O2/c1-10-8-18-15(22)5-6-20(10)9-11-7-14(21)12-3-2-4-13(17)16(12)19-11/h2-4,7,10H,5-6,8-9H2,1H3,(H,18,22)(H,19,21)
• InChIKey: VPPFJGPTOJSZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.968563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40052804
• LogD (pH = 7.4): 1.322836
• Log P: 1.3696853
• Molar Refractivity: 80.1498 cm^3
• Polarizability: 32.099476 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.21
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2