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Molecule
Moxifloxacin Hydrochloride
CAS: 186826-86-8 · C21H25ClFN3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 186826-86-8
- Molecular Formula
- C21H25ClFN3O4
- Molecular Mass
- 437.90 g/mol
Identifiers
CAS Registry Number
186826-86-8
SMILES
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
InChI Key
IDIIJJHBXUESQI-DFIJPDEKSA-N
InChI
InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1
Names and Synonyms
- Moxifloxacin Hydrochloride Common Name
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-, hydrochloride (1:1) Synonym
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-, monohydrochloride, (4aS-cis)- Synonym
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-, monohydrochloride Synonym
- 1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic acid hydrochloride (1:1) Synonym
- Moxifloxacin hydrochloride Synonym
- BAY 12-8039 Synonym
- Avalox Synonym
- Avelox Synonym
- Octegra Synonym
- Lapinix Synonym
- Actira Synonym
- Avelonm Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.90 g/mol | CAS Common Chemistry |
| 437.89900000000017 g/mol | RDKit | |
| 437.899 g/mol | RDKit | |
| 437.896 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1=CN(C2=C(OC)C(=C(F)C=C2C1=O)N3CC4NCCCC4C3)C5CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IDIIJJHBXUESQI-DFIJPDEKSA-N | CAS Common Chemistry |
| Melting Point | 331.00 °C | CAS Common Chemistry |
| Name | Moxifloxacin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.80000000000001 Ų | RDKit |
| 83.8 Ų | RDKit | |
| 90.64 Ų | chempirical lib | |
| LogP | 2.7923000000000004 | RDKit |
| 2.7923 | RDKit | |
| Molar Refractivity | 113.92400000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 437.15176218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 437.90 g/mol. Edit any field — others recompute live.
