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    Fce 23884

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Romergoline [inn], 107052-56-2, Fce-23884, I4880zi08r, Unii-i4880zi08r, 4-(9,10-didehydro-6-methylergolin-8-yl)methylpiperazine-2,6-dione
    Molecular Formula
    C20H22N4O2
    Molecular Weight
    350.4  g/mol
    InChI Key
    RJCXNCSJGRUWRW-SJKOYZFVSA-N
    FDA UNII
    I4880ZI08R
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione
    2.1.2 InChI
    InChI=1S/C20H22N4O2/c1-23-8-12(9-24-10-18(25)22-19(26)11-24)5-15-14-3-2-4-16-20(14)13(7-21-16)6-17(15)23/h2-5,7,12,17,21H,6,8-11H2,1H3,(H,22,25,26)/t12-,17-/m1/s1
    2.1.3 InChI Key
    RJCXNCSJGRUWRW-SJKOYZFVSA-N
    2.1.4 Canonical SMILES
    CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CN5CC(=O)NC(=O)C5
    2.1.5 Isomeric SMILES
    CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CN5CC(=O)NC(=O)C5
    2.2 Other Identifiers
    2.2.1 UNII
    I4880ZI08R
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-(9,10-didehydro-6-methylergolin-8-yl)methylpiperazine-2,6-dione

    2. Fce 23884

    3. Fce-23884

    2.3.2 Depositor-Supplied Synonyms

    1. Romergoline [inn]

    2. 107052-56-2

    3. Fce-23884

    4. I4880zi08r

    5. Unii-i4880zi08r

    6. 4-(9,10-didehydro-6-methylergolin-8-yl)methylpiperazine-2,6-dione

    7. 2,6-piperazinedione, 4-(((8beta)-9,10-didehydro-6-methylergolin-8-yl)methyl)-

    8. Schembl1231165

    9. Chembl2104885

    10. Dtxsid60147889

    11. 4-((9,10-didehydro-6-methylergolin-8b-yl)methyl)-2,6-piperazinedione

    12. 4-((9,10-didehydro-6-methylergolin-8beta-yl)methyl)-2,6-piperazinedione

    13. Q27280411

    14. 4-[[(6ar,9s)-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 350.4 g/mol
    Molecular Formula C20H22N4O2
    XLogP31.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass350.17427596 g/mol
    Monoisotopic Mass350.17427596 g/mol
    Topological Polar Surface Area68.4 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity632
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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