(1S,9R)-11-{5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 213744
• Molecular Formular: C23H18ClF3N2O3
• Molecular Mass: 462.8488296
• Monoisotopic Mass: 462.09580479
• SMILES: n12c([C@@H]3CN(C(=O)c4oc(c5cc(C(F)(F)F)ccc5Cl)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccc(o1)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H18ClF3N2O3/c24-17-5-4-15(23(25,26)27)9-16(17)19-6-7-20(32-19)22(31)28-10-13-8-14(12-28)18-2-1-3-21(30)29(18)11-13/h1-7,9,13-14H,8,10-12H2
• InChIKey: BKHVCYWSAVRDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164269654
• PubChem CID: 16405196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2936294
• LogD (pH = 7.4): 3.2936294
• Log P: 3.2936294
• Molar Refractivity: 115.3478 cm^3
• Polarizability: 42.765182 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds