chempirical

Quetiapine fumarate

C25H29N3O6SCAS 111974-72-2499.58 g/mol

Open in Covalent MOL file
OHOOOHHOONNNS
AlcoholAlkeneAmidineCarboxylic acidEtherSulfideTertiary 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 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
7
Double bonds
EE/Z, in SMILES order

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

Similar compounds

Quetiapine111974-69-783 % 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 11-Chlorodibenzo[B,F][1,4]thiazepine13745-86-333 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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