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    BUILDING BLOCK

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    Also known as: 1455358-14-1, Schembl15280644, (6s)-1'-tert-butyl-3-chlorospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one
    Molecular Formula
    C18H18ClN3O
    Molecular Weight
    327.8  g/mol
    InChI Key
    RREAVDHSYGDVEE-SFHVURJKSA-N
    CAS 1455358-14-1
    1 2D Structure

    CAS 1455358-14-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6S)-1'-tert-butyl-3-chlorospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one
    2.1.2 InChI
    InChI=1S/C18H18ClN3O/c1-17(2,3)22-15-13(5-4-6-20-15)18(16(22)23)8-11-7-12(19)10-21-14(11)9-18/h4-7,10H,8-9H2,1-3H3/t18-/m0/s1
    2.1.3 InChI Key
    RREAVDHSYGDVEE-SFHVURJKSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)N1C2=C(C=CC=N2)C3(C1=O)CC4=C(C3)N=CC(=C4)Cl
    2.1.5 Isomeric SMILES
    CC(C)(C)N1C2=C(C=CC=N2)[C@]3(C1=O)CC4=C(C3)N=CC(=C4)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1455358-14-1

    2. Schembl15280644

    3. (6s)-1'-tert-butyl-3-chlorospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one

    2.3 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 327.8 g/mol
    Molecular Formula C18H18ClN3O
    XLogP32.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass327.1138399 g/mol
    Monoisotopic Mass327.1138399 g/mol
    Topological Polar Surface Area46.1 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity505
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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