CAS 230615-69-7

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2 End Use APIs
8 Related Intermediates

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Also known as: 230615-69-7, 1-(7,8-diamino-4,5-dihydro-1h-1,5-methanobenzo[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone, 1-(4,5-diamino-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone, 1-(7,8-diamino-1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-2,2,2-trifluoroethanone, 1-(7,8-diamino-1,2,4,5-tetrahydro-3h-1,5-methanobenzo[d]azepin-3-yl)-2,2,2-trifluoroethan-1-one, Schembl225186

Molecular Formula

C₁₃H₁₄F₃N₃O

Molecular Weight

285.26 g/mol

InChI Key

LWZYCQINJXEWRC-UHFFFAOYSA-N

1 2D Structure

CAS 230615-69-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4,5-diamino-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone

2.1.2 InChI

InChI=1S/C13H14F3N3O/c14-13(15,16)12(20)19-4-6-1-7(5-19)9-3-11(18)10(17)2-8(6)9/h2-3,6-7H,1,4-5,17-18H2

2.1.3 InChI Key

LWZYCQINJXEWRC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2CN(CC1C3=CC(=C(C=C23)N)N)C(=O)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 230615-69-7

2. 1-(7,8-diamino-4,5-dihydro-1h-1,5-methanobenzo[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone

3. 1-(4,5-diamino-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone

4. 1-(7,8-diamino-1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

5. 1-(7,8-diamino-1,2,4,5-tetrahydro-3h-1,5-methanobenzo[d]azepin-3-yl)-2,2,2-trifluoroethan-1-one

6. Schembl225186

7. Dtxsid90470298

8. Cs-b1545

9. Akos025402429

10. Ac-9010

11. Cs-13064

12. Ethanone, 1-(7,8-diamino-1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-2,2,2-trifluoro-

13. Ethanone,1-(7,8-diamino-1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-2,2,2-trifluoro-

14. Ft-0675065

15. W-201965

16. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2 Trifluoro-ethanone

17. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

18. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone

19. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

20. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5 -trien-10-yl)-2,2,2-trifluoro-ethanone

21. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

22. 1-(7,8-diamino-1,2,4,5-tetrahydro-3h-1,5-methano-3-benzazepin-3-yl)-2,2,2-trifluoroethan-1-one

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄F₃N₃O
Molecular Weight	285.26 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	285.10889656 g/mol
Monoisotopic Mass	285.10889656 g/mol
Topological Polar Surface Area	72.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	390
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1