3-(pyridin-3-yl)-1H,2H,3H,4H-benzo[f]quinolin-1-one

• ChemBase ID: 10880
• Molecular Formular: C18H14N2O
• Molecular Mass: 274.31656
• Monoisotopic Mass: 274.11061308
• SMILES: c12C(=O)CC(Nc1ccc1c2cccc1)c1cnccc1
• Canonical SMILES: O=C1CC(Nc2c1c1ccccc1cc2)c1cccnc1
• InChI: InChI=1S/C18H14N2O/c21-17-10-16(13-5-3-9-19-11-13)20-15-8-7-12-4-1-2-6-14(12)18(15)17/h1-9,11,16,20H,10H2
• InChIKey: YLRGNLPUITYATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-1H,2H,3H,4H-benzo[f]quinolin-1-one
• IUPAC Traditional name: 3-(pyridin-3-yl)-2H,3H,4H-benzo[f]quinolin-1-one
• Synonyms: 3-Pyridin-3-yl-3,4-dihydro-2H-benzo[f]quinolin-1-one

Database IDs

• MDL Number: MFCD01540863
• PubChem SID: 160974187
• PubChem CID: 2869991

CALCULATED PROPERTIES

• Acid pKa: 11.900252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0795453
• LogD (pH = 7.4): 3.1470933
• Log P: 3.1480577
• Molar Refractivity: 83.371 cm^3
• Polarizability: 32.569435 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false