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    Fosigotifator

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    2D Structure
    Also known as: 2415715-84-1, Fosigotifator [inn], 3fq7xkk8ay, Chembl5315045, Schembl23671648, Ex-a7829a
    Molecular Formula
    C25H27Cl2F2N2O9P
    Molecular Weight
    639.4  g/mol
    InChI Key
    IURMHIZNAHLQRX-ANYOXOOPSA-N
    FDA UNII
    3FQ7XKK8AY
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethyl dihydrogen phosphate
    2.1.2 InChI
    InChI=1S/C25H27Cl2F2N2O9P/c26-17-3-1-15(9-19(17)28)37-12-22(32)30-24-5-7-25(8-6-24,21(11-24)39-14-40-41(34,35)36)31-23(33)13-38-16-2-4-18(27)20(29)10-16/h1-4,9-10,21H,5-8,11-14H2,(H,30,32)(H,31,33)(H2,34,35,36)/t21-,24?,25?/m0/s1
    2.1.3 InChI Key
    IURMHIZNAHLQRX-ANYOXOOPSA-N
    2.1.4 Canonical SMILES
    C1CC2(CCC1(CC2OCOP(=O)(O)O)NC(=O)COC3=CC(=C(C=C3)Cl)F)NC(=O)COC4=CC(=C(C=C4)Cl)F
    2.1.5 Isomeric SMILES
    C1CC2(CCC1(C[C@@H]2OCOP(=O)(O)O)NC(=O)COC3=CC(=C(C=C3)Cl)F)NC(=O)COC4=CC(=C(C=C4)Cl)F
    2.2 Other Identifiers
    2.2.1 UNII
    3FQ7XKK8AY
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2415715-84-1

    2. Fosigotifator [inn]

    3. 3fq7xkk8ay

    4. Chembl5315045

    5. Schembl23671648

    6. Ex-a7829a

    7. Gtpl12886

    8. At38078

    9. Hy-153399

    10. Compound 131 [us20220251123a1]

    11. Cs-0716568

    12. (s)-((1,4-bis(2-(4-chloro-3-fluorophenoxy)acetamido)bicyclo[2.2.2]octan-2-yl)oxy)methyl Dihydrogen Phosphate

    13. [(2s)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethyl Dihydrogen Phosphate

    14. N,n'-[(2s)-2-[(phosphonooxy)methoxy]bicyclo[2.2.2]octane-1,4-diyl]bis[2-(4-chloro-3-fluorophenoxy)acetamide]

    2.4 Create Date
    2020-08-13
    3 Chemical and Physical Properties
    Molecular Weight 639.4 g/mol
    Molecular Formula C25H27Cl2F2N2O9P
    XLogP33
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count12
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area153
    Heavy Atom Count41
    Formal Charge0
    Complexity971
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1