33Y

1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate



Chemical Component Summary

Name1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
Identifierspropan-2-yl 3-(3,4-difluorophenyl)carbonyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
FormulaC25 H24 F2 N2 O3
Molecular Weight438.466
TypeNON-POLYMER
Isomeric SMILESCC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F
InChIInChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
InChIKeyINASOKQDNHHMRE-UHFFFAOYSA-N

Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count59
Aromatic Bond Count16

Drug Info: DrugBank

DrugBank IDDB12719 
NameTurofexorate isopropyl
Groups investigational
DescriptionFxr 450 is under investigation in clinical trial NCT00509756 (Study Evaluating Turofexorate isopropyl in Healthy Japanese Men).
SynonymsTurofexorate isopropyl
CategoriesHeterocyclic Compounds, Fused-Ring
CAS number629664-81-9

Related Resource References

Resource NameReference
Pharos CHEMBL454138
PubChem 10026128
ChEMBL CHEMBL454138