(1S,9R)-11-[2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216329
• Molecular Formular: C26H25ClN2O5
• Molecular Mass: 480.9401
• Monoisotopic Mass: 480.14519959
• SMILES: n12c([C@@H]3CN(C(=O)C(Oc4cc5c(c6c(c(=O)o5)CCC6)cc4Cl)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
• InChI: InChI=1S/C26H25ClN2O5/c1-14(25(31)28-11-15-8-16(13-28)21-6-3-7-24(30)29(21)12-15)33-23-10-22-19(9-20(23)27)17-4-2-5-18(17)26(32)34-22/h3,6-7,9-10,14-16H,2,4-5,8,11-13H2,1H3
• InChIKey: JFNMDBVMRGQXAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-({8-chloro-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272239
• PubChem CID: 16406712

CALCULATED PROPERTIES

• Acid pKa: 17.28089
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5057027
• LogD (pH = 7.4): 2.5057027
• Log P: 2.5057027
• Molar Refractivity: 128.6835 cm^3
• Polarizability: 48.638016 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