10,10,12,16-tetramethyl-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),11,13(17),14-pentaene-4,6,8-trione

• ChemBase ID: 215285
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c12c(=O)n3c4c(c1OC(=O)CC2=O)c(ccc4C(=CC3(C)C)C)C
• Canonical SMILES: O=C1CC(=O)c2c(O1)c1c(C)ccc3c1n(c2=O)C(C)(C)C=C3C
• InChI: InChI=1S/C19H17NO4/c1-9-5-6-11-10(2)8-19(3,4)20-16(11)14(9)17-15(18(20)23)12(21)7-13(22)24-17/h5-6,8H,7H2,1-4H3
• InChIKey: DQYUISUZVPRSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10,12,16-tetramethyl-3-oxa-9-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),11,13(17),14-pentaene-4,6,8-trione
• IUPAC Traditional name: 10,10,12,16-tetramethyl-3-oxa-9-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),11,13(17),14-pentaene-4,6,8-trione

Database IDs

• PubChem SID: 164271195
• PubChem CID: 7097210

CALCULATED PROPERTIES

• Acid pKa: 2.2943504
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37741938
• LogD (pH = 7.4): -0.65703243
• Log P: 2.5220413
• Molar Refractivity: 90.0181 cm^3
• Polarizability: 33.70191 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds