CAS 1335210-35-9

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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

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 Formula	C₂₁H₂₁F₂N₃O₅
Molecular Weight	433.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	433.14492710 g/mol
Monoisotopic Mass	433.14492710 g/mol
Topological Polar Surface Area	88.2 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	845
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