2-(4-BROMO-3-HYDROXY-2-QUINOLYL)-N-[3-[[4-(DIBUTYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]OXY]PHENYL]-2,3-DIHYDRO-1,3-DIOXO-1H-INDENE-5-CARBOXAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30915991

Structure

InChI Key PHSBYTVTEQKYCH-UHFFFAOYSA-N
Smiles O=C(NC=1C=CC=C(OC2=NC(F)=NC(=N2)N(CCCC)CCCC)C1)C3=CC=C4C(=O)C(C(=O)C4=C3)C5=NC=6C=CC=CC6C(Br)=C5O
InChI
InChI=1/C36H32BrFN6O5/c1-3-5-16-44(17-6-4-2)35-41-34(38)42-36(43-35)49-22-11-9-10-21(19-22)39-33(48)20-14-15-23-25(18-20)31(46)27(30(23)45)29-32(47)28(37)24-12-7-8-13-26(24)40-29/h7-15,18-19,27,47H,3-6,16-17H2,1-2H3,(H,39,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H32BrFN6O5
Molecular Weight 726.16
AlogP 8.03
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 150.99
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 94232-75-4
NORMAN SUSDAT
PubChem 11971348
CONTENTS