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Also known as: Btrx-335140, 2244614-14-8, Cym-53093, Xk5ilz28ki, 1-(6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)-n-(tetrahydro-2h-pyran-4-yl)piperidin-4 amine, 1-(6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)-n-(tetrahydro-2h-pyran-4-yl)piperidin-4-amine

Molecular Formula

C₂₅H₃₂FN₅O₂

Molecular Weight

453.6 g/mol

InChI Key

CQOJHAJWCDJEAT-UHFFFAOYSA-N

FDA UNII

XK5ILZ28KI

BTRX-335140 is under investigation in clinical trial NCT04221230 (Study in Major Depressive Disorder With BTRX-335140 vs Placebo).

1 2D Structure

Navacaprant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine

2.1.2 InChI

InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3

2.1.3 InChI Key

CQOJHAJWCDJEAT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=CC2=C(C(=C(N=C2C(=C1)F)N3CCC(CC3)NC4CCOCC4)C5=NC(=NO5)C)C

2.2 Other Identifiers

2.2.1 UNII

XK5ILZ28KI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)- N-(tetrahydro-2 H-pyran-4-yl)piperidin-4 Amine

2. Btrx-335140

3. Cym-53093

2.3.2 Depositor-Supplied Synonyms

1. Btrx-335140

2. 2244614-14-8

3. Cym-53093

4. Xk5ilz28ki

5. 1-(6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)-n-(tetrahydro-2h-pyran-4-yl)piperidin-4 Amine

6. 1-(6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)-n-(tetrahydro-2h-pyran-4-yl)piperidin-4-amine

7. 1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-n-(oxan-4-yl)piperidin-4-amine

8. 4-piperidinamine, 1-(6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-quinolinyl)-n-(tetrahydro-2h-pyran-4-yl)-

9. Unii-xk5ilz28ki

10. Nmra-140

11. Chembl4592045

12. Schembl20670520

13. Gtpl10452

14. Btrx335140

15. Dtxsid401104655

16. Bcp32121

17. Cym53093

18. Ex-a5654

19. Bdbm50531908

20. Compound 58 [pmid: 30707578]

21. Hy-124754

22. Cs-0087593

23. Btrx 335140; Btrx335140; Cym-53093; Cym 53093; Cym53093

2.4 Create Date

2019-03-16

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₂FN₅O₂
Molecular Weight	453.6 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	453.25400344 g/mol
Monoisotopic Mass	453.25400344 g/mol
Topological Polar Surface Area	76.3 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	630
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1