Xlw8PL4C7J

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Basic information

CAS: 1620458-02-7
Standard SMILES: C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: ZSWMIFNWDQEXDT-SJBBUJNXSA-N
Molecular formula: C22H22FN5O7
Average molar mass: 487.4 g/mol
Monoisotopic mass: 487.15032622

Names & identifiers

Preferred name: Xlw8PL4C7J
IUPAC: (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
English name: Zoliflodacin Impurity 4
Molecular formula: C22H22FN5O7
Molecular weight: 487.44

Names & synonyms

XLW8PL4C7JCHEMBL3702469SCHEMBL15879751BDBM139373US8889671, 2(2R,4S,4aS)-11-Fluoro-1,2,4,4a-tetrahydro-2,4-dimethyl-8-[(4R)-4-methyl-2-oxo-3-oxazolidinyl]spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5(6H),5'(2'H)-pyrimidine]-2',4',6'(1'H,3'H)-trione11-Fluoro-1,2,4,4a-tetrahydro-2,4-dimethyl-8-[(4R)-4-methyl-2-oxo-3-oxazolidinyl]spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5(6H),5'(2'H)-pyrimidine]-2',4',6'(1'H,3'H)-trione, (2R,4S,4aS)-1620458-02-7Spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5(6H),5'(2'H)-pyrimidine]-2',4',6'(1'H,3'H)-trione, 11-fluoro-1,2,4,4a-tetrahydro-2,4-dimethyl-8-[(4R)-4-methyl-2-oxo-3-oxazolidinyl]-, (2R,4S,4aS)-Zoliflodacin Impurity 4

Database identifiers

CAS: 1620458-02-7
PubChem CID: 90284564
ChEMBL: CHEMBL3702469
UNII: XLW8PL4C7J
Nikkaji: J3.458.062F

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 143 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 10
Rotatable bonds: 1
Heavy atoms: 35
Formal charge: 0
Complexity: 962

Physicochemical properties

Density: 1.613 · 1.613±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 7.756 · 7.756±0.60(predicted)

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Compound notes

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