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3-Quinolinecarboxylic Acid, 1-Ethyl-6-Fluoro-1,4-Dihydro-4-Oxo-7-(1-Piperazinyl)-, Compd. With 3-Pyridinecarboxylic Acid (1:1)
CAS: 118803-81-9 | C22H23FN4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118803-81-9
Molecular Formula:
C22H23FN4O5
Molecular Mass:
442.45 g/mol
Names and Synonyms:
3-Quinolinecarboxylic Acid, 1-Ethyl-6-Fluoro-1,4-Dihydro-4-Oxo-7-(1-Piperazinyl)-, Compd. With 3-Pyridinecarboxylic Acid (1:1)
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, compd. with 3-pyridinecarboxylic acid (1:1)
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, mono-3-pyridinecarboxylate
3-Pyridinecarboxylic acid, mono[1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylate]
Norfloxacin nicotinate
Identifiers:
SMILES:
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O=C(O)c1cccnc1
InChI:
InChI=1S/C16H18FN3O3.C6H5NO2/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;8-6(9)5-2-1-3-7-4-5/h7-9,18H,2-6H2,1H3,(H,22,23);1-4H,(H,8,9)
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 | 442.45 g/mol | CAS Common Chemistry |
| 442.4470000000001 g/mol | RDKit | |
| 442.165248056 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NC=CC1.O=C(O)C1=CN(C2=CC(=C(F)C=C2C1=O)N3CCNCC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H18FN3O3.C6H5NO2/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;8-6(9)5-2-1-3-7-4-5/h7-9,18H,2-6H2,1H3,(H,22,23);1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WRIFLTAYLRDENF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, compd. with 3-pyridinecarboxylic acid (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 124.76000000000002 Ų | RDKit |
| LogP | 2.0481 | RDKit |
| Molar Refractivity | 117.07830000000004 | RDKit |
