Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DEE37CY4VO
EPA CompTox DTXSID6048387

Structure

InChI Key JQSAYKKFZOSZGJ-UHFFFAOYSA-N
Smiles COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
InChI
InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30F2N2O3
Molecular Weight 468.22
AlogP 4.9
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 34.17
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 101477-55-8
NORMAN SUSDAT
FDA SRS DEE37CY4VO
PubChem 3949