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    CAS 314771-88-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 314771-88-5, (s)-n-(3-chloro-4-fluorophenyl)-6-nitro-7-(tetrahydrofuran-3-yloxy)quinazolin-4-amine, 4-quinazolinamine, n-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(3s)-tetrahydro-3-furanyl]oxy]-, N-(3-chloro-4-fluorophenyl)-6-nitro-7-[(3s)-oxolan-3-yl]oxyquinazolin-4-amine, N-(3-chloro-4-fluorophenyl)-6-nitro-7-(((3s)-tetrahydro-3-furanyl)oxy)-4-quinazolinamine, N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(3s)-tetrahydro-3-furanyl]oxy]-4-quinazolinamine
    Molecular Formula
    C18H14ClFN4O4
    Molecular Weight
    404.8  g/mol
    InChI Key
    UXAZURVGMXJLSO-NSHDSACASA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-(3-chloro-4-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
    2.1.2 InChI
    InChI=1S/C18H14ClFN4O4/c19-13-5-10(1-2-14(13)20)23-18-12-6-16(24(25)26)17(7-15(12)21-9-22-18)28-11-3-4-27-8-11/h1-2,5-7,9,11H,3-4,8H2,(H,21,22,23)/t11-/m0/s1
    2.1.3 InChI Key
    UXAZURVGMXJLSO-NSHDSACASA-N
    2.1.4 Canonical SMILES
    C1COCC1OC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)[N+](=O)[O-]
    2.1.5 Isomeric SMILES
    C1COC[C@H]1OC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 314771-88-5

    2. (s)-n-(3-chloro-4-fluorophenyl)-6-nitro-7-(tetrahydrofuran-3-yloxy)quinazolin-4-amine

    3. 4-quinazolinamine, N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(3s)-tetrahydro-3-furanyl]oxy]-

    4. N-(3-chloro-4-fluorophenyl)-6-nitro-7-[(3s)-oxolan-3-yl]oxyquinazolin-4-amine

    5. N-(3-chloro-4-fluorophenyl)-6-nitro-7-(((3s)-tetrahydro-3-furanyl)oxy)-4-quinazolinamine

    6. N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(3s)-tetrahydro-3-furanyl]oxy]-4-quinazolinamine

    7. Schembl1192076

    8. Amy6999

    9. Dtxsid90710944

    10. Cs-m0992

    11. Mfcd18642924

    12. Zinc95080024

    13. Akos024464722

    14. Ds-7814

    15. 4-[(3-chloro-4-fluorophenyl)amino]-6-nitro-7-((5)-tetrahydrofuran-3-yloxy)-quinazoline

    16. Ac-28916

    17. A851932

    18. 4-[(3-chloro-4-fluorophenyl)amino]-6-nitro-7-((s)-tetrahydrofuran-3-yloxy)-quinazoline

    19. 4-[(3-chloro-4-fluorophenyl)amino]-6-nitro-7-[(s)-(tetrahydrofuran-3-yl)oxy]quinazoline

    20. 4-[(3-chloro4-fluorophenyl)amino]-6-nitro-7-((s)-tetrahydrofuran-3-yloxy)-quinazoline

    21. 4-quinazolinamine,n-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(3s)-tetrahydro-3-furanyl]oxy]-

    22. N-(3-chloro-4-fluorophenyl)-6-nitro-7-{[(3s)-oxolan-3-yl]oxy}quinazolin-4-amine

    23. 7-((s)-tetrahydrofuran-3-yloxy)-n-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;(s)-n-(3-chloro-4-fluorophenyl)-6-nitro-7-((tetrahydrofuran-3-yl)oxy)quinazolin-4-amine

    2.3 Create Date
    2011-12-04
    3 Chemical and Physical Properties
    Molecular Weight 404.8 g/mol
    Molecular Formula C18H14ClFN4O4
    XLogP34
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass404.0687608 g/mol
    Monoisotopic Mass404.0687608 g/mol
    Topological Polar Surface Area102 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity556
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1