6-(4-AMINO-1-(3-(2-HYDROXYPHENYL)-3-OXOPROPYL)-5-THIOXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)-9-FLUORO-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-2H-[1,4]OXAZINO[2,3,4-IJ]QUINOLIN-7(3H)-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 CDVIHKKUUXDOJE-UHFFFAOYSA-N
Smiles CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C5=NN(CCC(=O)c6ccccc6O)C(=S)N5N
InChI
InChI=1S/C28H30FN7O4S/c1-16-15-40-26-23-18(13-20(29)24(26)33-11-9-32(2)10-12-33)25(39)19(14-34(16)23)27-31-35(28(41)36(27)30)8-7-22(38)17-5-3-4-6-21(17)37/h3-6,13-14,16,37H,7-12,15,30H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H30FN7O4S
Molecular Weight 579.65
AlogP 3.07
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 150.26
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2261050
PubChem 76322970
CONTENTS