(1S,9R)-11-{2-[(6-chloro-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: 216413
• Molecular Formular: C24H23ClN2O5
• Molecular Mass: 454.90282
• Monoisotopic Mass: 454.12954953
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(c(c(c(=O)o5)C)C)cc4Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1cc2oc(=O)c(c(c2cc1Cl)C)C
• InChI: InChI=1S/C24H23ClN2O5/c1-13-14(2)24(30)32-20-8-21(18(25)7-17(13)20)31-12-23(29)26-9-15-6-16(11-26)19-4-3-5-22(28)27(19)10-15/h3-5,7-8,15-16H,6,9-12H2,1-2H3
• InChIKey: PMQXLCHLRAWBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(6-chloro-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-[(6-chloro-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: 164272323
• PubChem CID: 16406760

CALCULATED PROPERTIES

• Acid pKa: 16.575233
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9560958
• LogD (pH = 7.4): 1.9560958
• Log P: 1.9560958
• Molar Refractivity: 121.3908 cm^3
• Polarizability: 45.689194 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