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2D Structure
Also known as: 2252271-93-3, Unii-i1yqt8hc89, I1yqt8hc89, 4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2h-pyrido(3,4-f)(1,4)oxazepine-9-carbonitrile, 4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2h-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile, Pyrido(3,4-f)-1,4-oxazepine-9-carbonitrile, 4-(3,3-difluoro-2,2-dimethyl-1-oxopropyl)-2,3,4,5-tetrahydro-
Molecular Formula
C14H15F2N3O2
Molecular Weight
295.28  g/mol
InChI Key
CSCLQCHKUAMZOY-UHFFFAOYSA-N
FDA UNII
I1YQT8HC89

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
2.1.2 InChI
InChI=1S/C14H15F2N3O2/c1-14(2,12(15)16)13(20)19-3-4-21-11-9(5-17)6-18-7-10(11)8-19/h6-7,12H,3-4,8H2,1-2H3
2.1.3 InChI Key
CSCLQCHKUAMZOY-UHFFFAOYSA-N
2.2 Other Identifiers
2.2.1 UNII
I1YQT8HC89
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 2252271-93-3

2. Unii-i1yqt8hc89

3. I1yqt8hc89

4. 4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2h-pyrido(3,4-f)(1,4)oxazepine-9-carbonitrile

5. 4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2h-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

6. Pyrido(3,4-f)-1,4-oxazepine-9-carbonitrile, 4-(3,3-difluoro-2,2-dimethyl-1-oxopropyl)-2,3,4,5-tetrahydro-

7. Oditrasertib [inn]

8. Oditrasertib (usan/inn)

9. Chembl5314474

10. Schembl20564972

11. Gtpl12372

12. Csclqchkuamzoy-uhfffaoysa-n

13. Bdbm529953

14. Glxc-27896

15. Ex-a8863

16. Us11203600, Example 29

17. Da-56386

18. Example 29 [wo2018213632a1]

19. Hy-148787

20. Cs-0641059

21. D12940

22. G87144

23. 4-(3,3-difluoro-2,2- Dimethyl- Propanoyl)-3,5- Dihydro-2h- Pyrido[3,4-f] [1,4]oxazepine-9- Carbonitrile

24. 4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5- Tetrahydropyrido[3,4-f][1,4]oxazepine-9-carbonitrile

2.4 Create Date
2018-12-15
3 Chemical and Physical Properties
Molecular Weight 295.28 g/mol
Molecular Formula C14H15F2N3O2
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area66.2
Heavy Atom Count21
Formal Charge0
Complexity447
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1