6-fluoro-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 502161
• Molecular Formular: C18H22FN3O4
• Molecular Mass: 363.3833832
• Monoisotopic Mass: 363.15943442
• SMILES: C1(C(=O)N2CCN(C(=O)COC)CCC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C18H22FN3O4/c1-26-11-17(24)21-5-2-6-22(8-7-21)18(25)14-10-16(23)20-15-4-3-12(19)9-13(14)15/h3-4,9,14H,2,5-8,10-11H2,1H3,(H,20,23)
• InChIKey: ZRWCHDNWXQDROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-fluoro-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-fluoro-4-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5176731
• LogD (pH = 7.4): -0.5176732
• Log P: -0.5176731
• Molar Refractivity: 93.8979 cm^3
• Polarizability: 35.06218 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -3.46
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3