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

• ChemBase ID: 216245
• Molecular Formular: C23H22N2O5
• Molecular Mass: 406.43118
• Monoisotopic Mass: 406.15287181
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5oc(=O)cc(c5cc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H22N2O5/c1-14-7-23(28)30-20-9-17(5-6-18(14)20)29-13-22(27)24-10-15-8-16(12-24)19-3-2-4-21(26)25(19)11-15/h2-7,9,15-16H,8,10-13H2,1H3
• InChIKey: GWOJMIRTAFCVOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(4-methyl-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-methyl-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: 164272155
• PubChem CID: 8015947

CALCULATED PROPERTIES

• Acid pKa: 16.577679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95650065
• LogD (pH = 7.4): 0.95650065
• Log P: 0.95650065
• Molar Refractivity: 112.2289 cm^3
• Polarizability: 41.932632 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