Quetiapine fumarate

C₂₅H₂₉N₃O₆SCAS 111974-72-2499.58 g/mol

Open in Covalent MOL file

Alcohol Alkene Amidine Carboxylic acid Ether Sulfide Tertiary amine

Properties

Molecular formula: C₂₅H₂₉N₃O₆S
Molar mass: 499.58 g/mol
Exact mass: 499.1777 Da
logP: 2.57Crippen estimate
Polar surface area: 122.9 Å²
H-bond donors / acceptors: 3 / 8
Rotatable bonds: 7
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H302 Harmful if swallowedAcute toxicity, oral
H318 Causes serious eye damageSerious eye damage/eye irritation
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 603-172-00-0), via PubChem.

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, P501

Identifiers

CAS number

111974-72-2

SMILES

O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1

InChIKey

VRHJBWUIWQOFLF-WLHGVMLRSA-N

InChI

InChI=1S/C21H25N3O2S.C4H4O4/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;5-3(6)1-2-4(7)8/h1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all

Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, (2E)-2-butenedioate (2:1)
Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, (E)-2-butenedioate (2:1) (salt)
Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, (2E)-2-butenedioate (2:1) (salt)
Dibenzo[b,f][1,4]thiazepine, ethanol deriv.
ICI 204636
Seroquel
ZM 204636
ZD 5077
Quetiapine hemifumarate
Loquen
Quitpin
Quetros
Kwetaplex

Work with Quetiapine fumarate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fumaric acid110-17-8Free acid Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Quetiapine111974-69-7Free base Iron(II) fumarate141-01-5Salt Enalapril maleate76095-16-4Salt, diastereomer Pyrilamine maleate59-33-6Salt, stereo not defined Chlorpheniramine maleate113-92-8Salt, stereo not defined Timolol maleate26921-17-5Salt, diastereomer Sodium fumarate5873-57-4Salt Clemastine fumarate14976-57-9Salt Calcium fumarate19855-56-2Salt

Similar compounds

O-Dibenzo[b,f][1,4]thiazepinyl Quetiapine1800608-95-063 % similar Quetiapine dimer impurity945668-94-056 % similar Norquetiapine5747-48-851 % similar 11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride111974-74-448 % similar 2-[2-[4-(Diphenylmethyl)-1-piperazinyl]ethoxy]ethanol3733-63-936 % similar Dibenzo[b,f][1,4]thiazepin-11(10H)-one3159-07-736 % similar Hydroxydiethylphenamine13073-96-634 % similar Zuclopenthixol53772-83-134 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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