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

• ChemBase ID: 216539
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: n12c([C@@H]3CN(C(=O)COc4c(c5c(c(cc(=O)o5)C)cc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C)c(cc2)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H24N2O5/c1-14-8-23(29)31-24-15(2)20(7-6-18(14)24)30-13-22(28)25-10-16-9-17(12-25)19-4-3-5-21(27)26(19)11-16/h3-8,16-17H,9-13H2,1-2H3
• InChIKey: LHKWUNVKESMUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272449
• PubChem CID: 8016171

CALCULATED PROPERTIES

• Acid pKa: 16.57722
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4699221
• LogD (pH = 7.4): 1.4699221
• Log P: 1.4699221
• Molar Refractivity: 117.2701 cm^3
• Polarizability: 43.69533 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds