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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

CAS 1335210-35-9
1 2D Structure

CAS 1335210-35-9

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

BUILDING BLOCK

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