4-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 84568
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: n12c(=O)c(c(c3c1c(cc(c3)C)CCC2)O)c1ccccc1
• Canonical SMILES: Cc1cc2CCCn3c2c(c1)c(O)c(c3=O)c1ccccc1
• InChI: InChI=1S/C19H17NO2/c1-12-10-14-8-5-9-20-17(14)15(11-12)18(21)16(19(20)22)13-6-3-2-4-7-13/h2-4,6-7,10-11,21H,5,8-9H2,1H3
• InChIKey: HTMNAMCJEBWORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-hydroxy-9-methyl-6-phenyl-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

Database IDs

• CAS Number: 175204-96-3
• MDL Number: MFCD00276980
• PubChem SID: 162071684
• PubChem CID: 54686154

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.1983285
• Log P: 3.373628
• Molar Refractivity: 87.6913 cm^3
• Polarizability: 32.984146 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.702447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3709152