CAS 314771-88-5

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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

CAS 314771-88-5

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 Formula	C₁₈H₁₄ClFN₄O₄
Molecular Weight	404.8 g/mol
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	404.0687608 g/mol
Monoisotopic Mass	404.0687608 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	556
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1