6-AMINO-4-(3-(4-FLUOROPHENYL)-6-IODO-4-OXO-3, 4-DIHYDROQUINAZOLIN-2-YL)-1-(2-ETHOXYPHENYL)-2-OXO-1,2-DIHYDROPYRIDINE-3,5-DICARBONITRILE

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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 VSMDJTONMAINBL-UHFFFAOYSA-N
Smiles CCOc1ccccc1N2C(=C(C#N)C(=C(C#N)C2=O)C3=Nc4ccc(I)cc4C(=O)N3c5ccc(F)cc5)N
InChI
InChI=1S/C29H18FIN6O3/c1-2-40-24-6-4-3-5-23(24)37-26(34)20(14-32)25(21(15-33)29(37)39)27-35-22-12-9-17(31)13-19(22)28(38)36(27)18-10-7-16(30)8-11-18/h3-13H,2,34H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H18FIN6O3
Molecular Weight 644.39
AlogP 4.44
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 135.81
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2281911
PubChem 76316178
CONTENTS