(1S,9R)-11-{2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216513
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: n12c([C@@H]3CN(C(=O)COc4c5c(cc(=O)oc5cc(c4)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cc(OCC(=O)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C24H24N2O5/c1-14-6-19(24-15(2)8-23(29)31-20(24)7-14)30-13-22(28)25-10-16-9-17(12-25)18-4-3-5-21(27)26(18)11-16/h3-8,16-17H,9-13H2,1-2H3
• InChIKey: HDQVWCJLRKWFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(4,7-dimethyl-2-oxo-2H-chromen-5-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-[(4,7-dimethyl-2-oxochromen-5-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272423
• PubChem CID: 8016166

CALCULATED PROPERTIES

• Acid pKa: 16.576664
• 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: 43.695393 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