(1S,9R)-11-{5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 214433
• Molecular Formular: C23H19F3N2O3
• Molecular Mass: 428.4037696
• Monoisotopic Mass: 428.13477714
• SMILES: n12c([C@@H]3CN(C(=O)c4oc(cc4)c4cc(C(F)(F)F)ccc4)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)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H19F3N2O3/c24-23(25,26)17-4-1-3-15(10-17)19-7-8-20(31-19)22(30)27-11-14-9-16(13-27)18-5-2-6-21(29)28(18)12-14/h1-8,10,14,16H,9,11-13H2
• InChIKey: PRCZDKZHTMMEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{5-[3-(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-[3-(trifluoromethyl)phenyl]furan-2-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164270343
• PubChem CID: 16405359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6895847
• LogD (pH = 7.4): 2.6895847
• Log P: 2.6895847
• Molar Refractivity: 110.543 cm^3
• Polarizability: 40.810543 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