CAS 230615-70-0

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Also known as: 230615-70-0, 1-(9,10-dihydro-6h-6,10-methanoazepino[4,5-g]-quinoxalin-8(7h)-yl)-2,2,2-trifluoroethanone, 2,2,2-trifluoro-1-(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl)ethanone, 6,10-methano-6h-pyrazino[2,3-h][3]benzazepine,7,8,9,10-tetrahydro-8-(trifluoroacetyl)-, 6,10-methano-6h-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-8-(trifluoroacetyl)- (9ci), Schembl224375

Molecular Formula

C₁₅H₁₂F₃N₃O

Molecular Weight

307.27 g/mol

InChI Key

XDLHBWIAJAKYKF-UHFFFAOYSA-N

1 2D Structure

CAS 230615-70-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2,2-trifluoro-1-(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl)ethanone

2.1.2 InChI

InChI=1S/C15H12F3N3O/c16-15(17,18)14(22)21-6-8-3-9(7-21)11-5-13-12(4-10(8)11)19-1-2-20-13/h1-2,4-5,8-9H,3,6-7H2

2.1.3 InChI Key

XDLHBWIAJAKYKF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2CN(CC1C3=CC4=NC=CN=C4C=C23)C(=O)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 230615-70-0

2. 1-(9,10-dihydro-6h-6,10-methanoazepino[4,5-g]-quinoxalin-8(7h)-yl)-2,2,2-trifluoroethanone

3. 2,2,2-trifluoro-1-(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl)ethanone

4. 6,10-methano-6h-pyrazino[2,3-h][3]benzazepine,7,8,9,10-tetrahydro-8-(trifluoroacetyl)-

5. 6,10-methano-6h-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-8-(trifluoroacetyl)- (9ci)

6. Schembl224375

7. Dtxsid40467395

8. Amy19640

9. Bcp20082

10. Cs-b0007

11. Akos016009787

12. Ac-9009

13. Cs-14090

14. C12071

15. A912723

16. W-201966

17. 10-methano-6h-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-8-(trifluoroacetyl)-

18. 6,10-methano-6h-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-8-(trifluoroacetyl)-

19. 6,10-methano-6h-pyrazino[2,3-h][3]benzazepine,7,8,9,10-tetrahydro-8-(trifluoroacetyl)- (9ci)

20. 7,8,9,10-tetrahydro-8-(trifluoroacetyl)-6,10-methano-6h-pyrazino[2,3-h][3]benzazepine (n-(trifluoroacetyl)varenicline)

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₂F₃N₃O
Molecular Weight	307.27 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	307.09324650 g/mol
Monoisotopic Mass	307.09324650 g/mol
Topological Polar Surface Area	46.1 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	441
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