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    CAS 111974-74-4

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 368.3 g/mol
    Molecular Formula C17H19Cl2N3S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass367.0676742 g/mol
    Monoisotopic Mass367.0676742 g/mol
    Topological Polar Surface Area52.9 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity392
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3