desmethyldoxepin (CHEBI:141547)

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ChEBI Name	desmethyldoxepin

ChEBI ID	CHEBI:141547

Definition	A dibenzooxepine resulting from the demethylation of the antidepressant doxepin. It is the active metabolite of doxepin.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Mark Williams

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Formula

C18H19NO

Net Charge

Average Mass

265.350

Monoisotopic Mass

265.14666

InChI

InChI=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

InChIKey

HVKCEFHNSNZIHO-UHFFFAOYSA-N

SMILES

O1CC=2C(C(C=3C1=CC=CC3)=C(CCNC)[H])=CC=CC2

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	drug metabolite

Application(s):	antidepressant Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions.

ChEBI Ontology
Outgoing	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	(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	Sources
11-(3-methylamino-propyliden)-dibenzo[b,e]oxepin	ChEBI
3-(6H-dibenz[b,e]oxepin-11-ylidene)-N-methylpropylamine	ChEBI
3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methyl-1-propanamine	ChEBI
demethyldoxepin	ChemIDplus
desmethyldoxepin	ChEBI
desmethyldoxepine	ChEBI
monodesmethyldoxepin	ChemIDplus
N-desmethyldoxepin	HMDB
nordoxepin	ChemIDplus

Last Modified

21 September 2018