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Chemistry

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Also known as: 924012-43-1, Eb-1020 free base, D2a6t4uh9c, Dov 216,419 free base, Dov-216419, (1r,5s)-1-(2-naphthyl)-3-azabicyclo[3.1.0]hexane

Molecular Formula

C₁₅H₁₅N

Molecular Weight

209.29 g/mol

InChI Key

HKHCSWPSUSWGLI-CABCVRRESA-N

FDA UNII

D2A6T4UH9C

Centanafadine is under investigation in clinical trial NCT02827513 (A Phase 1 Study to Investigate the Safety, Tolerance, Food Effect, Pharmacokinetics and Pharmacodynamics of Single and Multiple Doses of Extended Release Formulations of Centanafadine (CTN) in Young Healthy Subjects).

1 2D Structure

Centanafadine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,5S)-1-naphthalen-2-yl-3-azabicyclo[3.1.0]hexane

2.1.2 InChI

InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1

2.1.3 InChI Key

HKHCSWPSUSWGLI-CABCVRRESA-N

2.1.4 Canonical SMILES

C1C2C1(CNC2)C3=CC4=CC=CC=C4C=C3

2.1.5 Isomeric SMILES

C1[C@H]2[C@@]1(CNC2)C3=CC4=CC=CC=C4C=C3

2.2 Other Identifiers

2.2.1 UNII

D2A6T4UH9C

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 924012-43-1

2. Eb-1020 Free Base

3. D2a6t4uh9c

4. Dov 216,419 Free Base

5. Dov-216419

6. (1r,5s)-1-(2-naphthyl)-3-azabicyclo[3.1.0]hexane

7. (1r,5s)-1-naphthalen-2-yl-3-azabicyclo[3.1.0]hexane

8. Centanafadine (usan)

9. Centanafadine [usan]

10. Dov 216,419

11. (1r,5s)-1-(naphthalen-2-yl)-3-azabicyclo(3.1.0)hexane

12. (1r,5s)-1-(naphthalen-2-yl)-3-azabicyclo[3.1.0]hexane

13. 3-azabicyclo(3.1.0)hexane, 1-(2-naphthalenyl)-, (1r,5s)-

14. Unii-d2a6t4uh9c

15. Centanafadine [usan:inn]

16. Mfcd28902249

17. Centanafadine [inn]

18. Centanafadine (eb-1020)

19. Centanafadine, (+)-

20. Centanafadine [who-dd]

21. Schembl4187417

22. Chembl3301621

23. Dtxsid201045788

24. Ac7288

25. Db14841

26. Hy-16736

27. Cs-0012333

28. D10697

29. Q27276010

30. (1r,5s)-(+)-1-(naphthalen-2-yl)-3-azabicyclo[3.1.0]hexane

2.4 Create Date

2007-06-18

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₅N
Molecular Weight	209.29 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	209.120449483 g/mol
Monoisotopic Mass	209.120449483 g/mol
Topological Polar Surface Area	12 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	287
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1