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CHEBI:177401 - Almorexant

ChEBI IDCHEBI:177401
ChEBI NameAlmorexant
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H31F3N2O3
Net Charge0
Average Mass512.572
Monoisotopic Mass512.22868
SMILESCNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
InChIKeyDKMACHNQISHMDN-RPLLCQBOSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Almorexant (CHEBI:177401) is a isoquinolines (CHEBI:24922)
IUPAC Name 
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(triluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide
Manual XrefsDatabases
D09964KEGG DRUG
21377865ChemSpider
DB06673DrugBank
LSM-45611LINCS
Registry NumbersSources
CAS:871224-64-5ChemIDplus