(1S,9R)-11-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216170
• Molecular Formular: C24H23ClN2O5
• Molecular Mass: 454.90282
• Monoisotopic Mass: 454.12954953
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc(c(c5)Cl)OC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H23ClN2O5/c1-13-16-7-18(25)21(31-2)9-20(16)32-24(30)17(13)8-23(29)26-10-14-6-15(12-26)19-4-3-5-22(28)27(19)11-14/h3-5,7,9,14-15H,6,8,10-12H2,1-2H3
• InChIKey: JRXKUVRBGCRRCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)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-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272080
• PubChem CID: 16406611

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.6024394
• Log P: 1.6024394
• Molar Refractivity: 121.5726 cm^3
• Polarizability: 45.68925 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.738708
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6024389

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds