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3-Quinolinecarboxylic Acid, 1-Cyclopropyl-8-(Difluoromethoxy)-7-[(1R)-2,3-Dihydro-1-Methyl-1H-Isoindol-5-Yl]-1,4-Dihydro-4-Oxo-, Methanesulfonate, Hydrate (1:1:1)
CAS: 223652-90-2 | C24H26F2N2O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
223652-90-2
Molecular Formula:
C24H26F2N2O8S
Molecular Mass:
540.54 g/mol
Names and Synonyms:
3-Quinolinecarboxylic Acid, 1-Cyclopropyl-8-(Difluoromethoxy)-7-[(1R)-2,3-Dihydro-1-Methyl-1H-Isoindol-5-Yl]-1,4-Dihydro-4-Oxo-, Methanesulfonate, Hydrate (1:1:1)
3-Quinolinecarboxylic acid, 1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl]-1,4-dihydro-4-oxo-, methanesulfonate, hydrate (1:1:1)
3-Quinolinecarboxylic acid, 1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl]-1,4-dihydro-4-oxo-, monomethanesulfonate, monohydrate
Garenoxacin mesylate hydrate
Geninax
Identifiers:
SMILES:
CS(=O)(=O)O.C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21.O
InChI:
InChI=1S/C23H20F2N2O4.CH4O3S.H2O/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;1-5(2,3)4;/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30);1H3,(H,2,3,4);1H2/t11-;;/m1../s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 540.54 g/mol | CAS Common Chemistry |
| 540.5410000000002 g/mol | RDKit | |
| 540.137793232 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.O=S(=O)(O)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C23H20F2N2O4.CH4O3S.H2O/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;1-5(2,3)4;/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30);1H3,(H,2,3,4);1H2/t11-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IGTHEWGRXUAFKF-NVJADKKVSA-N | CAS Common Chemistry |
| Name | 3-Quinolinecarboxylic acid, 1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl]-1,4-dihydro-4-oxo-, methanesulfonate, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 166.42999999999998 Ų | RDKit |
| LogP | 3.1465000000000023 | RDKit |
| Molar Refractivity | 131.84740000000005 | RDKit |
