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Molecule
Moxifloxacin
CAS: 151096-09-2 · C21H24FN3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 151096-09-2
- Molecular Formula
- C21H24FN3O4
- Molecular Mass
- 401.44 g/mol
Identifiers
CAS Registry Number
151096-09-2
SMILES
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChI Key
FABPRXSRWADJSP-MEDUHNTESA-N
InChI
InChI=1S/C21H24FN3O4/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)/t11-,16+/m0/s1
Names and Synonyms
- Moxifloxacin 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- 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-, (4aS-cis)- Synonym
- 6H-Pyrrolo[3,4-b]pyridine, 3-quinolinecarboxylic acid deriv. 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 Synonym
- Moxifloxacin Synonym
- Vigamox Synonym
- Izilox Synonym
- Moxifloxacine Synonym
- Avolex Synonym
- Moxeza Synonym
- Rapiflox Synonym
- Moxicip Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.44 g/mol | CAS Common Chemistry |
| 401.4380000000002 g/mol | RDKit | |
| 401.438 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(OC)C(=C(F)C=C2C1=O)N3CC4NCCCC4C3)C5CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24FN3O4/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)/t11-,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FABPRXSRWADJSP-MEDUHNTESA-N | CAS Common Chemistry |
| Melting Point | 240 °C | CAS Common Chemistry |
| Name | Moxifloxacin | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 2.3705000000000007 | RDKit |
| 2.3705 | RDKit | |
| Molar Refractivity | 106.67600000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 401.17508446799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| 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 = 401.44 g/mol. Edit any field — others recompute live.
