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Molecule
Garenoxacin
CAS: 194804-75-6 · C23H20F2N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 194804-75-6
- Molecular Formula
- C23H20F2N2O4
- Molecular Mass
- 426.42 g/mol
Identifiers
CAS Registry Number
194804-75-6
SMILES
C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21
InChI Key
NJDRXTDGYFKORP-LLVKDONJSA-N
InChI
InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1
Names and Synonyms
- Garenoxacin Common Name
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl]-1,4-dihydro-4-oxo- Synonym
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1-methyl-1H-isoindol-5-yl)-1,4-dihydro-4-oxo-, (+)- Synonym
- 1-Cyclopropyl-8-(difluoromethoxy)-7-[(1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid Synonym
- Garenoxacin Synonym
- T 3811 Synonym
- Ganefloxacin Synonym
- Garenfloxacin Synonym
- (R)-1-Cyclopropyl-8-(difluoromethoxy)-7-(1-methylisoindolin-5-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.42 g/mol | CAS Common Chemistry |
| 426.41900000000015 g/mol | RDKit | |
| 426.419 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C=2C(OC(F)F)=C(C=CC2C1=O)C3=CC=C4C(=C3)CNC4C)C5CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NJDRXTDGYFKORP-LLVKDONJSA-N | CAS Common Chemistry |
| Name | Garenoxacin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 80.56000000000002 Ų | RDKit |
| 80.56 Ų | RDKit | |
| 87.63 Ų | chempirical lib | |
| LogP | 4.467200000000004 | RDKit |
| 4.4672 | RDKit | |
| Molar Refractivity | 110.76100000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 426.13911356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 426.42 g/mol. Edit any field — others recompute live.
