7-(5-CHLORO-2-HYDROXYPHENYL)-4-(3-(4-FLUOROPHENYL)-1-PHENYL-1H-PYRAZOL-4YL)-3,7-DI-METHYL-1-PHENYL-4,6,7,8-TETRAHYDROPYRAZOLO[4',3':5,6]PYRANO[2,3-D]PYRIMIDIN-5(1H)-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 ISFQKNOYBDCWCD-UHFFFAOYSA-N
Smiles Cc1nn(c2OC3=C(C(c4cn(nc4c5ccc(F)cc5)c6ccccc6)c12)C(=O)NC(C)(N3)c7cc(Cl)ccc7O)c8ccccc8
InChI
InChI=1S/C37H28ClFN6O3/c1-21-30-31(27-20-44(25-9-5-3-6-10-25)43-33(27)22-13-16-24(39)17-14-22)32-34(47)40-37(2,28-19-23(38)15-18-29(28)46)41-35(32)48-36(30)45(42-21)26-11-7-4-8-12-26/h3-20,31,41,46H,1-2H3,(H,40,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H28ClFN6O3
Molecular Weight 659.11
AlogP 7.6
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 106.23
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2296079
PubChem 76327540
CONTENTS