Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20230867

Structure

InChI Key AXQRPYKSPHUOGZ-UHFFFAOYSA-N
Smiles O=C1C(=C(N=C2C=CC(=CN12)C)C)CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3
InChI
InChI=1/C24H26FN3O2/c1-16-3-8-22-26-17(2)21(24(30)28(22)15-16)11-14-27-12-9-19(10-13-27)23(29)18-4-6-20(25)7-5-18/h3-8,15,19H,9-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26FN3O2
Molecular Weight 407.2
AlogP 3.59
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 54.68
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 81043-56-3
NORMAN SUSDAT
PubChem 72005