9-FLUORO-2,3-DIHYDRO-6-(4,5-DIHYDRO-4-(3-OXO-3-PHENYLPROPYL)-5-SULFANYLENE-1,3,4-OXADIAZOL-2-YL)-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-[1,4]OXAZINE[2,3,4-IJ]QUINOLIN-7-ONE

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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 FOWVCWCIXBZRFZ-UHFFFAOYSA-N
Smiles CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C5=NN(CCC(=O)c6ccccc6)C(=S)O5
InChI
InChI=1S/C28H28FN5O4S/c1-17-16-37-26-23-19(14-21(29)24(26)32-12-10-31(2)11-13-32)25(36)20(15-33(17)23)27-30-34(28(39)38-27)9-8-22(35)18-6-4-3-5-7-18/h3-7,14-15,17H,8-13,16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28FN5O4S
Molecular Weight 549.62
AlogP 4.46
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 6.0
Polar Surface Area 110.01
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2261046
PubChem 76330166
CONTENTS