2-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one

• ChemBase ID: 185668
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: c1(c(c(=O)c2c3n1CCCc3cc(c2)C)c1ccccc1)O
• Canonical SMILES: Cc1cc2CCCn3c2c(c1)c(=O)c(c3O)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/h2-4,6-7,10-11,22H,5,8-9H2,1H3
• InChIKey: QRJRZVZMGWTOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.0^5,^1^3]trideca-2,5,7,9(13)-tetraen-4-one
• IUPAC Traditional name: 2-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.0^5,^1^3]trideca-2,5,7,9(13)-tetraen-4-one

Database IDs

• PubChem SID: 164241578
• PubChem CID: 54686154

CALCULATED PROPERTIES

• Acid pKa: 9.968431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5877957
• LogD (pH = 7.4): 4.586639
• Log P: 4.58781
• Molar Refractivity: 97.9359 cm^3
• Polarizability: 32.832607 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds