O-Dibenzo[b,f][1,4]thiazepinyl Quetiapine

C₃₄H₃₂N₄O₂S₂CAS 1800608-95-0592.78 g/mol

Open in Covalent MOL file

Amidine Ether Sulfide Tertiary amine

Properties

Molecular formula: C₃₄H₃₂N₄O₂S₂
Molar mass: 592.78 g/mol
Exact mass: 592.1967 Da
logP: 7.12Crippen estimate
Polar surface area: 49.7 Å²
H-bond donors / acceptors: 0 / 8
Rotatable bonds: 6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

1800608-95-0

SMILES

C1CN(CCN1CCOCCOC2=NC3=CC=CC=C3SC4=CC=CC=C42)C5=NC6=CC=CC=C6SC7=CC=CC=C75

InChIKey

JFSABCRSSHMNCX-UHFFFAOYSA-N

InChI

InChI=1S/C34H32N4O2S2/c1-5-13-29-25(9-1)33(35-27-11-3-7-15-31(27)41-29)38-19-17-37(18-20-38)21-22-39-23-24-40-34-26-10-2-6-14-30(26)42-32-16-8-4-12-28(32)36-34/h1-16H,17-24H2

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Names and synonyms

1 names

Quetiapine ep impurity W

Work with O-Dibenzo[b,f][1,4]thiazepinyl 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

Similar compounds

Quetiapine111974-69-774 % similar Quetiapine fumarate111974-72-263 % similar Norquetiapine5747-48-858 % similar 11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride111974-74-455 % similar Dibenzo[b,f][1,4]thiazepin-11(10H)-one3159-07-738 % similar 11-Chlorodibenzo(b,f)(1,4)thiazepine13745-86-337 % similar Amoxapine14028-44-530 % similar

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

Elsewhere

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