6-(4-3-(4-AMINOPHENYL)-3-OXOPROPYL)-4,5-DIHYDRO-4-(3-OXO-3-PHENYLPROPYL)-5-SULFANYLENE-1,3,4-OXADIAZOL-2-YL)-9-FLUORO-2,3-DIHYDRO-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-[1,4]OXAZINO[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 KQBLMBXAUJVVQL-UHFFFAOYSA-N
Smiles CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C5=NN(CCC(=O)c6ccc(N)cc6)C(=S)O5
InChI
InChI=1S/C28H29FN6O4S/c1-16-15-38-26-23-19(13-21(29)24(26)33-11-9-32(2)10-12-33)25(37)20(14-34(16)23)27-31-35(28(40)39-27)8-7-22(36)17-3-5-18(30)6-4-17/h3-6,13-14,16H,7-12,15,30H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H29FN6O4S
Molecular Weight 564.63
AlogP 3.71
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 136.03
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2261047
PubChem 76330167
CONTENTS