N-{3-[2-(4-FLUOROPHENOXY)ETHYL]-2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-8-YL}-4-FLUOROBENZAMIDE

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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 KYGUQACIWIYFFI-UHFFFAOYSA-N
Smiles Fc1ccc(OCCN2C(=O)NC3(CCC(CC3)NC(=O)c4ccc(F)cc4)C2=O)cc1
InChI
InChI=1S/C23H23F2N3O4/c24-16-3-1-15(2-4-16)20(29)26-18-9-11-23(12-10-18)21(30)28(22(31)27-23)13-14-32-19-7-5-17(25)6-8-19/h1-8,18H,9-14H2,(H,26,29)(H,27,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23F2N3O4
Molecular Weight 443.44
AlogP 3.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 87.74
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2295907
PubChem 76320338
CONTENTS