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

• ChemBase ID: 216751
• Molecular Formular: C25H25ClN2O5
• Molecular Mass: 468.9294
• Monoisotopic Mass: 468.14519959
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(c(cc(=O)o5)CCC)cc4Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H25ClN2O5/c1-2-4-16-8-25(31)33-21-10-22(19(26)9-18(16)21)32-14-24(30)27-11-15-7-17(13-27)20-5-3-6-23(29)28(20)12-15/h3,5-6,8-10,15,17H,2,4,7,11-14H2,1H3
• InChIKey: BXKMPIOCMMVMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(6-chloro-2-oxo-4-propyl-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-2-oxo-4-propylchromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272661
• PubChem CID: 16406966

CALCULATED PROPERTIES

• Acid pKa: 16.575233
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4496827
• LogD (pH = 7.4): 2.4496827
• Log P: 2.4496827
• Molar Refractivity: 126.2357 cm^3
• Polarizability: 47.52244 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds