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

• ChemBase ID: 192476
• Molecular Formular: C21H21NO2
• Molecular Mass: 319.39694
• Monoisotopic Mass: 319.15722892
• SMILES: N12C(=O)C(=O)c3c1c(C(CC2(C)C)(c1ccccc1)C)ccc3C
• Canonical SMILES: O=C1C(=O)c2c3N1C(C)(C)CC(c3ccc2C)(C)c1ccccc1
• InChI: InChI=1S/C21H21NO2/c1-13-10-11-15-17-16(13)18(23)19(24)22(17)20(2,3)12-21(15,4)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
• InChIKey: IHEKWKZTUYZTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248386
• PubChem CID: 2931360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.23151
• LogD (pH = 7.4): 4.23151
• Log P: 4.23151
• Molar Refractivity: 105.2128 cm^3
• Polarizability: 36.205128 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