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Also known as: 1335210-34-8, (4r,12as)-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-carboxylic acid, Mfcd28978321, Schembl15084338, Amy30024, Zinc150055997
Molecular Formula
C14H16N2O6
Molecular Weight
308.29  g/mol
InChI Key
KGWJKKUSXSBPSK-APPZFPTMSA-N

CAS 1335210-34-8
1 2D Structure

CAS 1335210-34-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S,7R)-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
2.1.2 InChI
InChI=1S/C14H16N2O6/c1-7-3-4-22-9-6-15-5-8(14(19)20)11(17)12(21-2)10(15)13(18)16(7)9/h5,7,9H,3-4,6H2,1-2H3,(H,19,20)/t7-,9+/m1/s1
2.1.3 InChI Key
KGWJKKUSXSBPSK-APPZFPTMSA-N
2.1.4 Canonical SMILES
CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)O)OC
2.1.5 Isomeric SMILES
C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1335210-34-8

2. (4r,12as)-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-carboxylic Acid

3. Mfcd28978321

4. Schembl15084338

5. Amy30024

6. Zinc150055997

7. Ac-30856

8. F11521

9. (4r,12as)-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-carboxylic Acid

10. (4r,12as)-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-carboxylicacid

11. (4r,12as)-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-carboxylic Acid

2.3 Create Date
2015-02-13
3 Chemical and Physical Properties
Molecular Weight 308.29 g/mol
Molecular Formula C14H16N2O6
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass308.10083623 g/mol
Monoisotopic Mass308.10083623 g/mol
Topological Polar Surface Area96.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity623
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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