3-[4-(propan-2-yloxy)-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

• ChemBase ID: 125558
• Molecular Formular: C24H27F3N2O2
• Molecular Mass: 432.4785896
• Monoisotopic Mass: 432.20246277
• SMILES: FC(F)(F)c1cc(OC(C)C)ccc1c1cc2OCCCN3c2c(c1)C1C3CCNC1
• Canonical SMILES: CC(Oc1ccc(c(c1)C(F)(F)F)c1cc2OCCCN3c2c(c1)C1CNCCC31)C
• InChI: InChI=1S/C24H27F3N2O2/c1-14(2)31-16-4-5-17(20(12-16)24(25,26)27)15-10-18-19-13-28-7-6-21(19)29-8-3-9-30-22(11-15)23(18)29/h4-5,10-12,14,19,21,28H,3,6-9,13H2,1-2H3
• InChIKey: LADKOBQJOCFCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yloxy)-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.0^5,^1^7.0^1^1,^1^6]heptadeca-1,3,5(17)-triene
• IUPAC Traditional name: 3-[4-isopropoxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.0^5,^1^7.0^1^1,^1^6]heptadeca-1,3,5(17)-triene
• Synonyms: A-372,159

Database IDs

• PubChem SID: 162219908
• PubChem CID: 22736091
• Chemspider ID: 9605283
• Wikipedia Title: A-372,159

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0528344
• LogD (pH = 7.4): 2.0865014
• Log P: 4.236479
• Molar Refractivity: 115.1965 cm^3
• Polarizability: 44.204052 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true