6-BROMO-3-(4-(3-CHLORO-2-(4-(DIMETHYLAMINO)PHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(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 MBARHZREGNNHPN-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl
InChI
InChI=1S/C38H29BrCl3N5O2/c1-45(2)25-13-10-22(11-14-25)36-34(42)38(49)47(36)27-17-15-26(16-18-27)46-33(43-32-19-12-24(39)21-28(32)37(46)48)20-23-6-3-4-9-31(23)44-35-29(40)7-5-8-30(35)41/h3-19,21,34,36,44H,20H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H29BrCl3N5O2
Molecular Weight 773.93
AlogP 9.53
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 68.24
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2237964
PubChem 76333545
CONTENTS