CAS 111974-74-4

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6 End Use APIs
28 Related Intermediates

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1 Intermediates

1 Intermediates

Chemistry

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Also known as: 111974-74-4, 11-piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride, Norquetiapine dihydrochloride, 11-piperazynil-dibenzo[b,f][1,4]thiazepine 2hcl, 11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine dihydrochloride, 11-piperazin-1-yl-dibenzo[b,f][1,4]thiazepine dihydrochloride

Molecular Formula

C₁₇H₁₉Cl₂N₃S

Molecular Weight

368.3 g/mol

InChI Key

PZQCQHZDUIIKFU-UHFFFAOYSA-N

FDA UNII

7VJ4TC63IL

1 2D Structure

CAS 111974-74-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride

2.1.2 InChI

InChI=1S/C17H17N3S.2ClH/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;;/h1-8,18H,9-12H2;2*1H

2.1.3 InChI Key

PZQCQHZDUIIKFU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

7VJ4TC63IL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 111974-74-4

2. 11-piperazinodibenzo[b,f][1,4]thiazepine Dihydrochloride

3. Norquetiapine Dihydrochloride

4. 11-piperazynil-dibenzo[b,f][1,4]thiazepine 2hcl

5. 11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine Dihydrochloride

6. 11-piperazin-1-yl-dibenzo[b,f][1,4]thiazepine Dihydrochloride

7. 7vj4tc63il

8. Quetiapine Related Compound B

9. N-des[2-(2-hydroxyethoxy)ethyl] Quetiapine Dihydrochloride

10. Mfcd08703302

11. 11-piperazin-1-yl-dibenzo[b,f][1,4]thiazepine 2hcl

12. Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, Dihydrochloride

13. 11-piperazin-1-yldibenzo(b,f)(1,4)thiazepine Dihydrochloride

14. 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride

15. 11-(1-piperazinyl)dibenzo[b,f][1,4]thiazepine Dihydrochloride

16. Unii-7vj4tc63il

17. 11-(1-piperazinyl)-dibenzo(b,f)(1,4)thiazepine Dihydrochloride

18. Norquetiapine 2hcl

19. Ec 700-276-9

20. Schembl8507

21. Dtxsid60600505

22. 11-(1-piperazinyl)-dibenzo[b,f][1,4]thiazepinedihydrochloride

23. Bcp14824

24. Akos015895322

25. Ac-1919

26. Cs-w021295

27. Ks-5300

28. Sb30701

29. 10-(piperazin-1-yl)-2-thia-9- Azatricyclo(9.4.0.0^(3,8))pentadeca- 1(15),3,5,7,9,11,13-heptaene Dihydrochloride

30. Sy046613

31. Db-005659

32. Am20020202

33. Ft-0600381

34. Quetiapine Related Compound B [usp-rs]

35. 974p744

36. Q-200098

37. Quetiapine Related Compound B [usp Impurity]

38. Q27268910

39. 11-(1-piperazinyl)-dibenzo[b,f][1,4]thiazepine 2hcl

40. 11-piperazinyldibenzo[b,f][1,4]thiazepine Dihydrochloride

41. 11-(piperazinyl)-dibenzo[b,f][1,4]thiazepinedihydrochloride

42. 11-piperazynil-dibenzo [b,f][1,4]thiazepine Dihydrochloride

43. (e)-11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine Dihydrochloride

44. 11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine--hydrogen Chloride (1/2)

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₉Cl₂N₃S
Molecular Weight	368.3 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	367.0676742 g/mol
Monoisotopic Mass	367.0676742 g/mol
Topological Polar Surface Area	52.9 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	392
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3