Also known as: 945966-46-1, Mt-3995, Apararenone [inn], N-(4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2h-benzo[b][1,4]oxazin-7-yl)methanesulfonamide, Chembl2181929, 832663u2nb

Molecular Formula

C₁₇H₁₇FN₂O₄S

Molecular Weight

364.4 g/mol

InChI Key

AZNHWXAFPBYFGH-UHFFFAOYSA-N

FDA UNII

832663U2NB

Apararenone is under investigation in clinical trial NCT02531568 (Drug Interaction Study of Warfarin and MT-3995).

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide

2.1.2 InChI

InChI=1S/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3

2.1.3 InChI Key

AZNHWXAFPBYFGH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(C(=O)N(C2=C(O1)C=C(C=C2)NS(=O)(=O)C)C3=CC=C(C=C3)F)C

2.2 Other Identifiers

2.2.1 UNII

832663U2NB

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Mt-3995

2. N-(4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-7-yl)methanesulfonamide

2.3.2 Depositor-Supplied Synonyms

1. 945966-46-1

2. Mt-3995

3. Apararenone [inn]

4. N-(4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2h-benzo[b][1,4]oxazin-7-yl)methanesulfonamide

5. Chembl2181929

6. 832663u2nb

7. Methanesulfonamide, N-(4-(4-fluorophenyl)-3,4-dihydro-2,2-dimethyl-3-oxo-2h-1,4-benzoxazin-7-yl)-

8. N-(4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-7-yl)methanesulfonamide

9. N-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-7-yl]methanesulfonamide

10. Apararenone [who-dd]

11. Schembl753911

12. Unii-832663u2nb

13. Gtpl12039

14. Dtxsid401337181

15. Glxc-25862

16. Vmb96646

17. Bdbm50004519

18. Mfcd31657369

19. Mt3995

20. Akos037649320

21. Db15024

22. Compound 39 [pmid: 35652647]

23. Bs-18041

24. Hy-109002

25. Cs-0030433

26. D80760

27. Q27269381

28. N-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-7-yl]methanesulfonamide

29. N-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2h -1,4-benzoxazin-7-yl]methanesulfonamide

30. N-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2h-1,4-benzooxazine-7-yl]methanesulfonamide

2.4 Create Date

2008-03-10

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₇FN₂O₄S
Molecular Weight	364.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	364.08930636 g/mol
Monoisotopic Mass	364.08930636 g/mol
Topological Polar Surface Area	84.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	611
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

Apararenone

Apararenone

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