Quetiapine

C₂₁H₂₅N₃O₂SCAS 111974-69-7383.51 g/mol

Open in Covalent MOL file

Alcohol Amidine Ether Sulfide Tertiary amine

Properties

Molecular formula: C₂₁H₂₅N₃O₂S
Molar mass: 383.51 g/mol
Exact mass: 383.1667 Da
Melting point: 172–173 °C
Flash point: 9.7 °C (closed cup)
logP: 2.86Crippen estimate
Polar surface area: 48.3 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 5

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H318 Causes serious eye damage75% of notifiers
H335 May cause respiratory irritation25% of notifiers
H400 Very toxic to aquatic life25% of notifiers
H410 Very toxic to aquatic life with long lasting effects50% of notifiers
H412 Harmful to aquatic life with long lasting effects25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P354+P338, P317, P319, P330, P391, P403+P233, P405, P501

Identifiers

CAS number

111974-69-7

SMILES

OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1

InChIKey

URKOMYMAXPYINW-UHFFFAOYSA-N

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

Weigh it out

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

Names and synonyms

5 names

Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-
Dibenzo[b,f][1,4]thiazepine, ethanol deriv.
2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol
Ketipinor
Seronia

Work with Quetiapine

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.

Quetiapine fumarate111974-72-2Salt

Similar compounds

O-Dibenzo[b,f][1,4]thiazepinyl Quetiapine1800608-95-074 % similar Quetiapine dimer impurity945668-94-067 % similar Norquetiapine5747-48-860 % similar 11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride111974-74-457 % similar Dibenzo[b,f][1,4]thiazepin-11(10H)-one3159-07-742 % similar 2-[2-[4-(Diphenylmethyl)-1-piperazinyl]ethoxy]ethanol3733-63-942 % similar Hydroxydiethylphenamine13073-96-640 % similar 11-Chlorodibenzo(b,f)(1,4)thiazepine13745-86-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook