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

• ChemBase ID: 217168
• Molecular Formular: C24H23ClN2O5
• Molecular Mass: 454.90282
• Monoisotopic Mass: 454.12954953
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(c(cc(=O)o5)CC)cc4Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H23ClN2O5/c1-2-15-7-24(30)32-20-9-21(18(25)8-17(15)20)31-13-23(29)26-10-14-6-16(12-26)19-4-3-5-22(28)27(19)11-14/h3-5,7-9,14,16H,2,6,10-13H2,1H3
• InChIKey: MZFPJHJZRXBPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(6-chloro-4-ethyl-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-4-ethyl-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: 164273078
• PubChem CID: 16407279

CALCULATED PROPERTIES

• Acid pKa: 16.575233
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.005114
• LogD (pH = 7.4): 2.005114
• Log P: 2.005114
• Molar Refractivity: 121.6347 cm^3
• Polarizability: 45.689297 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds