CHEBI:177401 - Almorexant

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Almorexant
ChEBI ID CHEBI:177401
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C29H31F3N2O3
Net Charge 0
Average Mass 512.573
Monoisotopic Mass 512.22868
InChI InChI=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
InChIKey DKMACHNQISHMDN-RPLLCQBOSA-N
SMILES FC(F)(F)C1=CC=C(CC[C@@H]2N(CCC=3C2=CC(OC)=C(OC)C3)[C@H](C4=CC=CC=C4)C(=O)NC)C=C1
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
21377865 ChemSpider
D09964 KEGG DRUG
DB06673 KEGG DRUG
LSM-45611 LINCS
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Registry Number Type Source
871224-64-5 CAS Registry Number ChemIDplus