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    Palazestrant

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 2092925-89-6, Palazestrant [inn], Vu35km56q4, Schembl20528170, Us11672785, compound b, Bdbm605421
    Molecular Formula
    C28H36FN3O
    Molecular Weight
    449.6  g/mol
    InChI Key
    LBSFUBLFDCAEKV-XHCCPWGMSA-N
    FDA UNII
    VU35KM56Q4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
    2.1.2 InChI
    InChI=1S/C28H36FN3O/c1-5-14-31-16-22(17-31)33-21-12-10-20(11-13-21)27-26-24(23-8-6-7-9-25(23)30-26)15-19(2)32(27)18-28(3,4)29/h6-13,19,22,27,30H,5,14-18H2,1-4H3/t19-,27-/m1/s1
    2.1.3 InChI Key
    LBSFUBLFDCAEKV-XHCCPWGMSA-N
    2.1.4 Canonical SMILES
    CCCN1CC(C1)OC2=CC=C(C=C2)C3C4=C(CC(N3CC(C)(C)F)C)C5=CC=CC=C5N4
    2.1.5 Isomeric SMILES
    CCCN1CC(C1)OC2=CC=C(C=C2)[C@@H]3C4=C(C[C@H](N3CC(C)(C)F)C)C5=CC=CC=C5N4
    2.2 Other Identifiers
    2.2.1 UNII
    VU35KM56Q4
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2092925-89-6

    2. Palazestrant [inn]

    3. Vu35km56q4

    4. Schembl20528170

    5. Us11672785, Compound B

    6. Bdbm605421

    7. Hy-148789

    8. Cs-0641077

    9. (1r,3r)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-{4-[(1-propylazetidin-3- Yl)oxy]phenyl}-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole

    10. 1h-pyrido[3,4-b]indole, 2-(2-fluoro-2-methylpropyl)-2,3,4,9-tetrahydro-3-methyl-1-[4-[(1-propyl-3-azetidinyl)oxy]phenyl]-, (1r,3r)-

    2.4 Create Date
    2018-12-15
    3 Chemical and Physical Properties
    Molecular Weight 449.6 g/mol
    Molecular Formula C28H36FN3O
    XLogP35.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area31.5
    Heavy Atom Count33
    Formal Charge0
    Complexity645
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1