MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

Feedback

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

	Properties	Image
MNX_ID	MNXM146538
reference	chebi:77397
formula	C₂₀H₂₁FN₂O
global charge	0
mol weight	324.399
InChIKey	WSEQXVZVJXJVFP-UHFFFAOYSA-N
InChI	InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
SMILES	CN(C)CCCC1(C2=CC=C(F)C=C2)OCC2=C1C=CC(C#N)=C2

MNX internals

InChI (mnx)	InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20?
SMILES (mnx)	[CH3:1][N:23]([CH3:2])[CH2:11][CH2:3][CH2:10][C:20]1([C:17]2=[CH:6][CH:8]=[C:18]([F:21])[CH:7]=[CH:5]2)[C:19]2=[C:16]([CH:12]=[C:15]([C:13]#[N:22])[CH:4]=[CH:9]2)[CH2:14][O:24]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:77397 chebi:77397 WSEQXVZVJXJVFP-UHFFFAOYSA-N	1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
CHEBI:77408 chebi:77408 WSEQXVZVJXJVFP-UHFFFAOYSA-O	3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium
bigg.metabolite:cital biggM:cital seed.compound:cpd04740 seedM:cpd04740 kegg.compound:C07572 keggC:C07572 WSEQXVZVJXJVFP-UHFFFAOYSA-N WSEQXVZVJXJVFP-UHFFFAOYSA-O	Citalopram
kegg.drug:D07704 keggD:D07704 WSEQXVZVJXJVFP-UHFFFAOYSA-N	Citalopram (USP/INN) Citadur (TN)
hmdb:HMDB0005038 WSEQXVZVJXJVFP-UHFFFAOYSA-N	Citalopram 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile Bonitrile Celexa Citadur Citalopram hydrobromide Cytalopram Escitalopram Escitalopram oxalate Lexapro Nitalapram Seropram recital
envipath:...c43005a8c8b7 envipathM:...c43005a8c8b7 WSEQXVZVJXJVFP-UHFFFAOYSA-N	compound 0039291
hmdb:HMDB05038 biggM:M_cital keggC:M_C07572 keggD:M_D07704 seedM:M_cpd04740	secondary/obsolete/fantasy identifier