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

• ChemBase ID: 216626
• Molecular Formular: C25H23ClN2O5
• Molecular Mass: 466.91352
• Monoisotopic Mass: 466.12954953
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(c6c(c(=O)o5)CCC6)cc4Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3
• InChI: InChI=1S/C25H23ClN2O5/c26-19-8-18-16-3-1-4-17(16)25(31)33-21(18)9-22(19)32-13-24(30)27-10-14-7-15(12-27)20-5-2-6-23(29)28(20)11-14/h2,5-6,8-9,14-15H,1,3-4,7,10-13H2
• InChIKey: SYYITVCAXCKXAU-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)acetyl]-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)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272536
• PubChem CID: 16406891

CALCULATED PROPERTIES

• Acid pKa: 16.575233
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9369385
• LogD (pH = 7.4): 1.9369385
• Log P: 1.9369385
• Molar Refractivity: 124.1896 cm^3
• Polarizability: 46.805027 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