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CHEBI:4710 - doxepin

Default Structure
ChEBI IDCHEBI:4710
ChEBI Namedoxepin
Stars
DefinitionA dibenzooxepine that is 6,11-dihydrodibenzo[b,e]oxepine substituted by a 3-(dimethylamino)propylidene group at position 11. It is used as an antidepressant drug.
Last Modified22 February 2017
DownloadsMolfile
FormulaC19H21NO
Net Charge0
Average Mass279.383
Monoisotopic Mass279.16231
SMILES[H]C(CCN(C)C)=C1c2ccccc2COc2ccccc21
InChIInChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
InChIKeyODQWQRRAPPTVAG-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Application:
antidepressant  Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions.
ChEBI Ontology
Outgoing Relation(s)
doxepin (CHEBI:4710) has role antidepressant (CHEBI:35469)
doxepin (CHEBI:4710) is a dibenzooxepine (CHEBI:38926)
doxepin (CHEBI:4710) is a tertiary amino compound (CHEBI:50996)
Incoming Relation(s)
cis-doxepin (CHEBI:36691) is a doxepin (CHEBI:4710)
IUPAC Name 
3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine
Synonyms  Source
3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamineNIST Chemistry WebBook
DoxepinKEGG COMPOUND
Manual XrefsDatabases
956DrugCentral
C06971KEGG COMPOUND
D07875KEGG DRUG
DB01142DrugBank
DoxepinWikipedia
HMDB0015273HMDB
LSM-2803LINCS
Registry NumbersSources
Reaxys:1348849Reaxys
CAS:1668-19-5KEGG COMPOUND
CAS:1668-19-5NIST Chemistry WebBook
CAS:1668-19-5ChemIDplus
Citations