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

• ChemBase ID: 190801
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C20H18N2O3/c1-12(13-6-3-2-4-7-13)21-19(24)16-18(23)15-9-5-8-14-10-11-22(17(14)15)20(16)25/h2-9,12,23H,10-11H2,1H3,(H,21,24)
• InChIKey: UVILXWZMEDEBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246711
• PubChem CID: 54682367

CALCULATED PROPERTIES

• Acid pKa: 6.3541946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.835796
• LogD (pH = 7.4): 0.81643224
• Log P: 1.8925747
• Molar Refractivity: 95.4216 cm^3
• Polarizability: 36.035904 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds