(1S,9R)-11-{2-[(3,4-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: 216507
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5oc(=O)c(c(c5cc4)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H24N2O5/c1-14-15(2)24(29)31-21-9-18(6-7-19(14)21)30-13-23(28)25-10-16-8-17(12-25)20-4-3-5-22(27)26(20)11-16/h3-7,9,16-17H,8,10-13H2,1-2H3
• InChIKey: NPBOIZNEZVYJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(3,4-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-[(3,4-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: 164272417
• PubChem CID: 8016163

CALCULATED PROPERTIES

• Acid pKa: 16.577679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3520511
• LogD (pH = 7.4): 1.3520511
• Log P: 1.3520511
• Molar Refractivity: 116.586 cm^3
• Polarizability: 43.768368 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