Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80716298

Structure

InChI Key YSQDMQRPJOGQNV-UHFFFAOYSA-N
Smiles Cn1c(=O)c(O)c(nc1C(C)(C)NC(=O)OCc1ccccc1)C(=O)NCc1ccc(F)cc1
InChI
InChI=1S/C24H25FN4O5/c1-24(2,28-23(33)34-14-16-7-5-4-6-8-16)22-27-18(19(30)21(32)29(22)3)20(31)26-13-15-9-11-17(25)12-10-15/h4-12,30H,13-14H2,1-3H3,(H,26,31)(H,28,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25F1N4O5
Molecular Weight 468.18
AlogP 3.5
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 129.53
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 518048-02-7
NORMAN SUSDAT
PubChem 54725153
ChemSpider 21168801.0