3OR

3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide

Created: 2010-09-14
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count53
Aromatic Bond Count12
2D diagram of 3OR
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Chemical Component Summary

Name3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide
Systematic Name (OpenEye OEToolkits)3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide
FormulaC20 H19 F3 I N3 O5
Molecular Weight565.282
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Ic1ccc(c(F)c1)Nc2c(C(=O)NOCCO)cc(c(F)c2F)CN3OCCCC3=O
SMILESCACTVS3.370OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F
SMILESOpenEye OEToolkits1.7.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO
Canonical SMILESCACTVS3.370 OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO
InChIInChI1.03 InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
InChIKeyInChI1.03 FIMYFEGKMOCQKT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB12933 
NameRO-4987655
Groups investigational
DescriptionRO4987655 has been used in trials studying the treatment of Neoplasms.
SynonymsRO-4987655
Categories
  • Acids, Carbocyclic
  • Amides
  • Benzene Derivatives
  • Benzoates
CAS number874101-00-5

Related Resource References

Resource NameReference
Pharos CHEMBL1614766
PubChem 11548630
ChEMBL CHEMBL1614766