3-{2-[4-(4-FLUORO-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-5-PHENYLOXAZOLIDINE-2,4-DIONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key NGKFPBYOWOUBLD-UHFFFAOYSA-N
Smiles Fc1ccc(cc1)N2CCN(CCN3C(=O)OC(C3=O)c4ccccc4)CC2
InChI
InChI=1S/C21H22FN3O3/c22-17-6-8-18(9-7-17)24-13-10-23(11-14-24)12-15-25-20(26)19(28-21(25)27)16-4-2-1-3-5-16/h1-9,19H,10-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22FN3O3
Molecular Weight 383.42
AlogP 3.39
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 53.09
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2235392
PubChem 71476457
CONTENTS