Quetiapine

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Systematic / IUPAC Name: 2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol

ID: Reference4967

Other Names: Quetiapin;
Quetiapinum;
Seroquel;
11-{4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl}dibenzo[b,f][1,4]thiazepine ;
2-[2-(4-Benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol ; more

Formula: C21H25N3O2S

Class: Therapeutics/Prescription Drugs Drugs of Abuse/Illegal Drugs Sports Doping Drugs

Spectral Data

Quetiapine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Fusion Lumos; Q Exactive Plus Orbitrap
No. of Spectral Trees 2
No. of Spectra 1148
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 12/7/2018 11:47:11 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChI Key URKOMYMAXPYINW-UHFFFAOYSA-N
Canonical SMILES C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
CAS 111974697
Splash
Other Names Quetiapin;
Quetiapinum;
Seroquel;
11-{4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl}dibenzo[b,f][1,4]thiazepine ;
2-[2-(4-Benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;
2-[2-(4-Benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;
2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol;
2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol;
2-{[2-(4-Dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethyl]oxy}ethanol;
2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethoxy}ethanol;
Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-

In Other Databases

KEGG C07397; D00458; D08456
Wikipedia Quetiapine
ChemIDPlus 111974697; 111974722
ChemSpider 4827
ChEMBL CHEMBL716
ChEBI CHEBI:8707
HMDb HMDB05021
PubChem 5002
DrugBank DB01224
Cayman 22603