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CHEBI:177681 - turofexorate isopropyl

ChEBI IDCHEBI:177681
ChEBI Nameturofexorate isopropyl
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H24F2N2O3
Net Charge0
Average Mass438.474
Monoisotopic Mass438.17550
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1nc1ccccc21
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
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) Sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
turofexorate isopropyl (CHEBI:177681) is a indoles (CHEBI:24828)
IUPAC Name 
propan-2-yl 3-(3,4-diluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
Manual XrefsDatabases
33YPDBeChem
DB12719DrugBank
D08277KEGG DRUG
LSM-45859LINCS
8201699ChemSpider
Registry NumbersSources
CAS:629664-81-9ChemIDplus