8-(2,6-DIETHYL-4-METHYLPHENYL)-1,5-DIMETHYLDIHYDRO-1H-PYRAZOLO[1,2-D][1,4,5]OXADIAZEPINE-7,9(2H,8H)-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 WJLCNOFZDJXVSZ-UHFFFAOYSA-N
Smiles CCc1cc(C)cc(CC)c1C2C(=O)N3C(C)COCC(C)N3C2=O
InChI
InChI=1S/C20H28N2O3/c1-6-15-8-12(3)9-16(7-2)17(15)18-19(23)21-13(4)10-25-11-14(5)22(21)20(18)24/h8-9,13-14,18H,6-7,10-11H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28N2O3
Molecular Weight 344.45
AlogP 3.28
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 49.85
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2287255
PubChem 76334620
CONTENTS