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CHEBI:141547 - desmethyldoxepin

ChEBI IDCHEBI:141547
ChEBI Namedesmethyldoxepin
Stars
DefinitionA dibenzooxepine resulting from the demethylation of the antidepressant doxepin. It is the active metabolite of doxepin.
Last Modified21 September 2018
Submittermwilliams
DownloadsMolfile
FormulaC18H19NO
Net Charge0
Average Mass265.356
Monoisotopic Mass265.14666
SMILES[H]C(CCNC)=C1c2ccccc2COc2ccccc21
InChIInChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3
InChIKeyHVKCEFHNSNZIHO-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
Application:
antidepressant  Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions.
ChEBI Ontology
Outgoing Relation(s)
desmethyldoxepin (CHEBI:141547) has role antidepressant (CHEBI:35469)
desmethyldoxepin (CHEBI:141547) has role drug metabolite (CHEBI:49103)
desmethyldoxepin (CHEBI:141547) is a cyclic ether (CHEBI:37407)
desmethyldoxepin (CHEBI:141547) is a dibenzooxepine (CHEBI:38926)
desmethyldoxepin (CHEBI:141547) is a secondary amino compound (CHEBI:50995)
Incoming Relation(s)
(E)-desmethyldoxepin (CHEBI:142340) is a desmethyldoxepin (CHEBI:141547)
(Z)-desmethyldoxepin (CHEBI:142339) is a desmethyldoxepin (CHEBI:141547)
IUPAC Name 
3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amine
Synonyms  Source
N-desmethyldoxepinHMDB
desmethyldoxepinChEBI
3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methyl-1-propanamineChEBI
monodesmethyldoxepinChemIDplus
demethyldoxepinChemIDplus
nordoxepinChemIDplus
Manual XrefsDatabases
HMDB0060840HMDB
NordoxepinWikipedia
WO2007136741Patent
Registry NumbersSources
Reaxys:1348117Reaxys
CAS:1225-56-5NIST Chemistry WebBook
CAS:1225-56-5ChemIDplus
Citations