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

• ChemBase ID: 455917
• Molecular Formular: C21H23FN4O2
• Molecular Mass: 382.4313232
• Monoisotopic Mass: 382.18050422
• SMILES: C1(C(=O)N2CCN(Cc3cnccc3)CCC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCCN(CC1)Cc1cccnc1)F
• InChI: InChI=1S/C21H23FN4O2/c22-16-4-5-19-17(11-16)18(12-20(27)24-19)21(28)26-8-2-7-25(9-10-26)14-15-3-1-6-23-13-15/h1,3-6,11,13,18H,2,7-10,12,14H2,(H,24,27)
• InChIKey: QAXPDWLOIWEQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9122667
• LogD (pH = 7.4): 0.6587617
• Log P: 0.9363548
• Molar Refractivity: 105.629 cm^3
• Polarizability: 39.583553 Å^3
• Polar Surface Area: 65.54 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: 1.09
• LOG S: -1.62
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3