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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Mk-2048, 869901-69-9, Mk2048, Mk 2048, Lj8u884tm5, (s)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-n,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide

Molecular Formula

C₂₁H₂₁ClFN₅O₄

Molecular Weight

461.9 g/mol

InChI Key

JSRREMIKIHJGAA-JTQLQIEISA-N

FDA UNII

LJ8U884TM5

1 2D Structure

Mk2048

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide

2.1.2 InChI

InChI=1S/C21H21ClFN5O4/c1-4-26-8-10(2)28-16-14(18(29)17(28)21(26)32)20(31)27(25-15(16)19(30)24-3)9-11-5-6-13(23)12(22)7-11/h5-7,10,29H,4,8-9H2,1-3H3,(H,24,30)/t10-/m0/s1

2.1.3 InChI Key

JSRREMIKIHJGAA-JTQLQIEISA-N

2.1.4 Canonical SMILES

CCN1CC(N2C3=C(C(=C2C1=O)O)C(=O)N(N=C3C(=O)NC)CC4=CC(=C(C=C4)F)Cl)C

2.1.5 Isomeric SMILES

CCN1C[C@@H](N2C3=C(C(=C2C1=O)O)C(=O)N(N=C3C(=O)NC)CC4=CC(=C(C=C4)F)Cl)C

2.2 Other Identifiers

2.2.1 UNII

LJ8U884TM5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Mk-2048

2. 869901-69-9

3. Mk2048

4. Mk 2048

5. Lj8u884tm5

6. (s)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-n,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide

7. Pyrazino(1',2':1,5)pyrrolo(2,3-d)pyridazine-4-carboxamide, 2-((3-chloro-4-fluorophenyl)methyl)-8-ethyl-1,2,6,7,8,9-hexahydro-10-hydroxy-n,6-dimethyl-1,9-dioxo-, (6s)-

8. Unii-lj8u884tm5

9. 3oyl

10. 3oyn

11. Zzx

12. Schembl3984882

13. Chembl1237018

14. Dtxsid70236031

15. Bcp03947

16. Ex-a2340

17. Zinc35801891

18. Bcp9000947

19. Ccg-269361

20. Cs-1034

21. Mk 2048;mk2048

22. Ncgc00346694-01

23. Ncgc00346694-02

24. Ncgc00346694-03

25. Ncgc00346694-04

26. Hy-13305

27. Bcp0726000130

28. Q3273019

29. (13s)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-n,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide

30. (6s)-2-((3-chloro-4-fluorophenyl)methyl)-8-ethyl-1,2,6,7,8,9-hexahydro-10-hydroxy-n,6-dimethyl-1,9-dioxopyrazino(1',2':1,5)pyrrolo(2,3-d)pyridazine-4-carboxamide

31. (6s)-2-[(3-chloro-4-fluoro-phenyl)methyl]-8-ethyl-10-hydroxy-n,6-dimethyl-1,9-dioxo-6,7-dihydropyrazino[[?]:[?]]pyrrolo[[?]]pyridazine-4-carboxamide

2.4 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁ClFN₅O₄
Molecular Weight	461.9 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	461.1266100 g/mol
Monoisotopic Mass	461.1266100 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	828
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1