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Moxifloxacin Impurity 79

CAT: 1299-RM-M160279-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M160279-01Size:10 mg
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CAS Number
2489671-17-0
Synonyms
(4aS,7aS) -6- (3-carboxy-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinolin-7-yl) octahydro-1H-pyrrolo[3,4-b]pyridine 6-oxide
Molecular Formula
C21H24FN3O5
Molecular Weight
417.43
Target Alternative Name
Moxifloxacin
Product Name Synonym
(4aS,7aS) -6- (3-carboxy-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinolin-7-yl) octahydro-1H-pyrrolo[3,4-b]pyridine 6-oxide

Chemical Information

Moxifloxacin Impurity 79
CAS Number2489671-17-0
PubChem CID152564561
IUPAC Name7-[(4aS,7aS)-6-oxido-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Molecular FormulaC21H24FN3O5
Molecular Weight417.4
XLogP-0.2
Topological Polar Surface Area96.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity774
SMILES
COC1=C2C(=CC(=C1[N+]3(C[C@@H]4CCCN[C@@H]4C3)[O-])F)C(=O)C(=CN2C5CC5)C(=O)O
InChI
InChI=1S/C21H24FN3O5/c1-30-20-17-13(19(26)14(21(27)28)8-24(17)12-4-5-12)7-15(22)18(20)25(29)9-11-3-2-6-23-16(11)10-25/h7-8,11-12,16,23H,2-6,9-10H2,1H3,(H,27,28)/t11-,16+,25?/m0/s1
InChIKey
YQEZLOXXVOJJOX-LMPYGXCMSA-N
Chemical Structure
2D Structure
2D structure of Moxifloxacin Impurity 79
CAS: 2489671-17-0
CID: 152564561
Formula: C21H24FN3O5
MW: 417.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.4
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass417.16999904
Monoisotopic Mass417.16999904
Topological Polar Surface Area96.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity774
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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