4-[3-(trifluoromethyl)phenyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 204248
• Molecular Formular: C22H14F3NO3
• Molecular Mass: 397.3466696
• Monoisotopic Mass: 397.09257797
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1cccc2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H14F3NO3/c23-22(24,25)13-4-3-5-14(10-13)26-11-18-19(28-12-26)9-8-16-15-6-1-2-7-17(15)21(27)29-20(16)18/h1-10H,11-12H2
• InChIKey: HRNBDGZCODWZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164260158
• PubChem CID: 1768236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.416598
• LogD (pH = 7.4): 5.416598
• Log P: 5.416598
• Molar Refractivity: 101.2577 cm^3
• Polarizability: 38.430176 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds