(1S,9R)-11-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216325
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(=O)oc5c(c4C)ccc(c5C)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C24H24N2O5/c1-13-17-6-7-20(27)14(2)23(17)31-24(30)18(13)9-22(29)25-10-15-8-16(12-25)19-4-3-5-21(28)26(19)11-15/h3-7,15-16,27H,8-12H2,1-2H3
• InChIKey: JSDINJGUOLGFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272235
• PubChem CID: 8016020

CALCULATED PROPERTIES

• Acid pKa: 8.212777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.365086
• LogD (pH = 7.4): 1.3041489
• Log P: 1.3659221
• Molar Refractivity: 117.3267 cm^3
• Polarizability: 43.625324 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds