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    763114-04-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 763114-04-1, 1187479-72-6, Tert-butyl 4-[2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate, Tert-butyl 4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-benzoyl)piperazin-1-carboxylate, N-[(1s)-2-[[(1r)-1-[(3as,4s,6s,7ar)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-y, Ldwyspdhyslkig-uhfffaoysa-n
    Molecular Formula
    C25H27FN4O4
    Molecular Weight
    466.5  g/mol
    InChI Key
    LDWYSPDHYSLKIG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C25H27FN4O4/c1-25(2,3)34-24(33)30-12-10-29(11-13-30)23(32)19-14-16(8-9-20(19)26)15-21-17-6-4-5-7-18(17)22(31)28-27-21/h4-9,14H,10-13,15H2,1-3H3,(H,28,31)
    2.1.3 InChI Key
    LDWYSPDHYSLKIG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 763114-04-1

    2. 1187479-72-6

    3. Tert-butyl 4-[2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate

    4. Tert-butyl 4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-benzoyl)piperazin-1-carboxylate

    5. N-[(1s)-2-[[(1r)-1-[(3as,4s,6s,7ar)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-y

    6. Ldwyspdhyslkig-uhfffaoysa-n

    7. Tert-butyl 4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-carboxylate

    8. Tert-butyl 4-[2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]piperazin-1-carboxylate

    9. Tert-butyl 4-{2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzoyl}piperazine-1-carboxylate

    10. Olaparib Impurity 12

    11. Schembl2474012

    12. C25h27fn4o4

    13. Amy36893

    14. Bcp18907

    15. Cs-m0383

    16. Akos030568008

    17. Cs-13339

    18. Db-233776

    19. Db-299163

    20. 4-[2-fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)-benzoyl]-piperazine-1-carboxylic Acid Tert-butyl Ester

    21. Tert-butyl-4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-carboxylate

    22. Tert-butyl4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazine-1-carboxylate

    2.3 Create Date
    2009-01-19
    3 Chemical and Physical Properties
    Molecular Weight 466.5 g/mol
    Molecular Formula C25H27FN4O4
    XLogP32.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area91.3
    Heavy Atom Count34
    Formal Charge0
    Complexity818
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1