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    Technical details about Chembl292963, learn more about the structure, uses, toxicity, action, side effects and more

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    Chembl292963

    APIs // Active Pharmaceutical Ingredients

    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. Also known as: Chembl292963, (r)-minalrestat, Schembl9388567, Dtxsid50869780, Zinc597385, Bdbm50038843
    Molecular Formula
    C19H11BrF2N2O4
    Molecular Weight
    449.2  g/mol
    InChI Key
    BMHZAHGTGIZZCT-LJQANCHMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
    2.1.2 InChI
    InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
    2.1.3 InChI Key
    BMHZAHGTGIZZCT-LJQANCHMSA-N
    2.1.4 Canonical SMILES
    C1C(=O)NC(=O)C12C3=C(C=CC(=C3)F)C(=O)N(C2=O)CC4=C(C=C(C=C4)Br)F
    2.1.5 Isomeric SMILES
    C1C(=O)NC(=O)[C@]12C3=C(C=CC(=C3)F)C(=O)N(C2=O)CC4=C(C=C(C=C4)Br)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Chembl292963

    2. (r)-minalrestat

    3. Schembl9388567

    4. Dtxsid50869780

    5. Zinc597385

    6. Bdbm50038843

    7. Db07450

    8. Q27096670

    9. (4r)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1h,2''h,5''h-spiro[isoquinoline-4,3''-pyrrolidine]-1,2'',3,5''(2h)-tetrone

    10. (4r)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1h,2'h,5'h-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'(2h)-tetrone

    11. (4r)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-2,3-dihydro-1h-spiro[isoquinoline-4,3''-pyrrolidine]-1,2'',3,5''-tetrone

    12. 129688-57-9

    13. 2-(4-bromo-2-fluorobenzyl)-6-fluoro-1h,2''h,5''h-spiro[isoquinoline-4,3''-pyrrolidine]-1,2'',3,5''(2h)-tetrone

    14. 2-(4-bromo-2-fluorobenzyl)-6-fluorospiro[1,2,3,4-tetrahydroisoquinoline-4,3''-(tetrahydro-1''h-pyrrole)]-1,2'',3,5''-tetraone

    15. 2[4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4-(1h),3''-pyrrolidine]-1,2'',3,5''(2h)-tetrone

    16. Spiro[isoquinoline-4(1h),3'-pyrrolidine]-1,2',3,5'(2h)-tetrone, 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-, (3's)-

    2.3 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 449.2 g/mol
    Molecular Formula C19H11BrF2N2O4
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass447.98703 g/mol
    Monoisotopic Mass447.98703 g/mol
    Topological Polar Surface Area83.6 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity735
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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