9-hydroxy-11-oxo-N-(2-phenylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase ID: 191258
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)NCCc1ccccc1
• InChI: InChI=1S/C20H18N2O3/c23-18-15-8-4-7-14-10-12-22(17(14)15)20(25)16(18)19(24)21-11-9-13-5-2-1-3-6-13/h1-8,23H,9-12H2,(H,21,24)
• InChIKey: SNJUCAVBVLXDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-11-oxo-N-(2-phenylethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC Traditional name: 9-hydroxy-11-oxo-N-(2-phenylethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

Database IDs

• PubChem SID: 164247168
• PubChem CID: 54682383

CALCULATED PROPERTIES

• Acid pKa: 6.338246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7058958
• LogD (pH = 7.4): 0.67412674
• Log P: 1.7646608
• Molar Refractivity: 95.7578 cm^3
• Polarizability: 36.038364 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds