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CAS 1335210-35-9 manufacturers and suppliers on PharmaCompass

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(4R,12aS)-N-(2,4-difluorobenzyl)-7-methoxy-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
Also known as: 1335210-35-9, (4r,12as)-n-(2,4-difluorobenzyl)-7-methoxy-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, (3s,7r)-n-[(2,4-difluorophenyl)methyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide, Schembl15082128, Amy30025, Mfcd29059073
Molecular Formula
C21H21F2N3O5
Molecular Weight
433.4  g/mol
InChI Key
MOSMLVZNRGURDI-BZNIZROVSA-N

1 2D Structure

(4R,12aS)-N-(2,4-difluorobenzyl)-7-methoxy-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

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
2.1.2 InChI
InChI=1S/C21H21F2N3O5/c1-11-5-6-31-16-10-25-9-14(18(27)19(30-2)17(25)21(29)26(11)16)20(28)24-8-12-3-4-13(22)7-15(12)23/h3-4,7,9,11,16H,5-6,8,10H2,1-2H3,(H,24,28)/t11-,16+/m1/s1
2.1.3 InChI Key
MOSMLVZNRGURDI-BZNIZROVSA-N
2.1.4 Canonical SMILES
CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)OC
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)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1335210-35-9

2. (4r,12as)-n-(2,4-difluorobenzyl)-7-methoxy-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

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

4. Schembl15082128

5. Amy30025

6. Mfcd29059073

7. Zinc149538858

8. Ds-12374

9. Cs-0186080

10. F11522

11. A855642

12. (4r,12as)-n-(2,4-difluorobenzyl)-7-methoxy-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-ca

13. (4r,12as)-n-[(2,4-difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-methoxy-4-methyl-6,8-dioxo-2h-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide

2.3 Create Date
2011-10-31
3 Chemical and Physical Properties
Molecular Weight 433.4 g/mol
Molecular Formula C21H21F2N3O5
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass433.14492710 g/mol
Monoisotopic Mass433.14492710 g/mol
Topological Polar Surface Area88.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity845
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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