Flucloxacillin Magnesium

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Also known as: Flucloxacillin magnesium, Flucloxacillin magnesium anhydrous, 1l80i8up9c, 40182-54-5, Floxapen (tn), Unii-1l80i8up9c

Molecular Formula

C₃₈H₃₂Cl₂F₂MgN₆O₁₀S₂

Molecular Weight

930.0 g/mol

InChI Key

LYQDZCZZTPNAIP-VZHMHXRYSA-L

FDA UNII

1L80I8UP9C

1 2D Structure

Flucloxacillin Magnesium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

magnesium;(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2.1.2 InChI

InChI=1S/2C19H17ClFN3O5S.Mg/c2*1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h2*4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;;+2/p-2/t2*13-,14+,17-;/m11./s1

2.1.3 InChI Key

LYQDZCZZTPNAIP-VZHMHXRYSA-L

2.1.4 Canonical SMILES

CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Mg+2]

2.1.5 Isomeric SMILES

CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Mg+2]

2.2 Other Identifiers

2.2.1 UNII

1L80I8UP9C

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Flucloxacillin Magnesium

2. Flucloxacillin Magnesium Anhydrous

3. 1l80i8up9c

4. 40182-54-5

5. Floxapen (tn)

6. Unii-1l80i8up9c

7. Dtxsid60193184

8. Flucloxacillin Magnesium [who-dd]

9. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2s(2alpha,5alpha,6beta)), Magnesium Salt

10. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, Magnesium Complex, (2s-(2alpha,5alpha,6beta))-

11. D08017

12. Q27252562

13. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2s(2.alpha.,5.alpha.,6.beta.)), Magnesium Salt

14. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, Magnesium Complex, (2s-(2.alpha.,5.alpha.,6.beta.))-

2.4 Create Date

2009-11-09

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₃₂Cl₂F₂MgN₆O₁₀S₂
Molecular Weight	930.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	6
Exact Mass	928.0816870 g/mol
Monoisotopic Mass	928.0816870 g/mol
Topological Polar Surface Area	282 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	752
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3