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CAS 1335210-25-7

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Also known as: 1335210-25-7, (3s,11ar)-n-(2,4-difluorobenzyl)-6-methoxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, Schembl12319477, Mfcd29059072, Zinc199451366, (3s,11ar)-n-[(2,4-difluorophenyl)methyl]-3-methyl-6-(methyloxy)-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide

Molecular Formula

C₂₀H₁₉F₂N₃O₅

Molecular Weight

419.4 g/mol

InChI Key

OMCFLPVOHDWRNN-ZUZCIYMTSA-N

1 2D Structure

CAS 1335210-25-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

2.1.2 InChI

InChI=1S/C20H19F2N3O5/c1-10-9-30-15-8-24-7-13(17(26)18(29-2)16(24)20(28)25(10)15)19(27)23-6-11-3-4-12(21)5-14(11)22/h3-5,7,10,15H,6,8-9H2,1-2H3,(H,23,27)/t10-,15+/m0/s1

2.1.3 InChI Key

OMCFLPVOHDWRNN-ZUZCIYMTSA-N

2.1.4 Canonical SMILES

CC1COC2N1C(=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]1CO[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. 1335210-25-7

2. (3s,11ar)-n-(2,4-difluorobenzyl)-6-methoxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide

3. Schembl12319477

4. Mfcd29059072

5. Zinc199451366

6. (3s,11ar)-n-[(2,4-difluorophenyl)methyl]-3-methyl-6-(methyloxy)-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide

7. F11514

2.3 Create Date

2011-10-31

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₉F₂N₃O₅
Molecular Weight	419.4 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	419.12927704 g/mol
Monoisotopic Mass	419.12927704 g/mol
Topological Polar Surface Area	88.2 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	829
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