4,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraene-6,8-dione

• ChemBase ID: 184533
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C12=C(N3C(CC1=O)c1c(CC3)cccc1)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC2N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cccc1
• InChI: InChI=1S/C19H21NO2/c1-19(2)10-15-18(17(22)11-19)16(21)9-14-13-6-4-3-5-12(13)7-8-20(14)15/h3-6,14H,7-11H2,1-2H3
• InChIKey: SLCRAQCAZMKMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraene-6,8-dione
• IUPAC Traditional name: 4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraene-6,8-dione

Database IDs

• PubChem SID: 164240443
• PubChem CID: 3657886

CALCULATED PROPERTIES

• Acid pKa: 17.406042
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0447454
• LogD (pH = 7.4): 3.1033158
• Log P: 3.1041162
• Molar Refractivity: 87.4956 cm^3
• Polarizability: 33.0393 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds