CAS 1206102-11-5

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Also known as: 1206102-11-5, (4r,12as)-7-(benzyloxy)-n-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxamide, Dolutegravir o-benzyl impurity, Sj4gz8739l, (3s,7r)-n-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide, (4r,12as)-7-(benzyloxy)-n-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide

Molecular Formula

C₂₇H₂₅F₂N₃O₅

Molecular Weight

509.5 g/mol

InChI Key

RWEIORQEUUWOLH-ZHRRBRCNSA-N

FDA UNII

SJ4GZ8739L

1 2D Structure

CAS 1206102-11-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,7R)-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

2.1.2 InChI

InChI=1S/C27H25F2N3O5/c1-16-9-10-36-22-14-31-13-20(26(34)30-12-18-7-8-19(28)11-21(18)29)24(33)25(23(31)27(35)32(16)22)37-15-17-5-3-2-4-6-17/h2-8,11,13,16,22H,9-10,12,14-15H2,1H3,(H,30,34)/t16-,22+/m1/s1

2.1.3 InChI Key

RWEIORQEUUWOLH-ZHRRBRCNSA-N

2.1.4 Canonical SMILES

CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)OCC5=CC=CC=C5

2.1.5 Isomeric SMILES

C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)OCC5=CC=CC=C5

2.2 Other Identifiers

2.2.1 UNII

SJ4GZ8739L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1206102-11-5

2. (4r,12as)-7-(benzyloxy)-n-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxamide

3. Dolutegravir O-benzyl Impurity

4. Sj4gz8739l

5. (3s,7r)-n-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

6. (4r,12as)-7-(benzyloxy)-n-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide

7. (4r,12as)-n-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-4-methyl-6,8-dioxo-7-(phenylmethoxy)-2h-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide

8. 2h-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide, N-((2,4-difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-4-methyl-6,8-dioxo-7-(phenylmethoxy)-, (4r,12as)-

9. (4r,12as)-n-[(2,4-difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-4-methyl-6,8-dioxo-7-(phenylmethoxy)-2h-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide

10. (4r,12as)-n-(2,4-difluorobenzyl)-7-benzylhydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide

11. Unii-sj4gz8739l

12. (4r,12as)-n-[(2,4-difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-4-methyl-6,8-dioxo-7-(phenylmethox

13. Schembl2302444

14. Mfcd22741602

15. Akos027323537

16. Zinc118591738

17. Ac-28372

18. Ds-11349

19. Cs-0158235

20. F11519

21. A852332

22. (4r,12as)-7-(benzyloxy)-n-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-

23. (4r,12as)-n-(2,4-difluorobenzyl)-7-benzylhydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido[1',2'

24. (4r,9as)-5-benzyloxy-n-(2,4-difluorobenzyl)-3,4,6,9,9a,10-hexahydro-4-methyl-6,10-dioxo-2h-1-oxa-4a,8a-diazaanthracene-7-carboxamide

2.4 Create Date

2012-11-05

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₅F₂N₃O₅
Molecular Weight	509.5 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	88.2
Heavy Atom Count	37
Formal Charge	0
Complexity	979
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