9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2,3-dione

• ChemBase ID: 192766
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)(c1ccccc1)C)ccc3
• Canonical SMILES: O=C1c2cccc3c2N(C1=O)C(C)(C)CC3(C)c1ccccc1
• InChI: InChI=1S/C20H19NO2/c1-19(2)12-20(3,13-8-5-4-6-9-13)15-11-7-10-14-16(15)21(19)18(23)17(14)22/h4-11H,12H2,1-3H3
• InChIKey: DHDFJDUZCZOELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-triene-2,3-dione
• IUPAC Traditional name: 9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-triene-2,3-dione

Database IDs

• PubChem SID: 164248676
• PubChem CID: 2927361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7180886
• LogD (pH = 7.4): 3.7180886
• Log P: 3.7180886
• Molar Refractivity: 100.1716 cm^3
• Polarizability: 34.43831 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds