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Orbifloxacin
CAS: 113617-63-3 | C19H20F3N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113617-63-3
Molecular Formula:
C19H20F3N3O3
Molecular Mass:
395.38 g/mol
Names and Synonyms:
Orbifloxacin
3-Quinolinecarboxylic acid, 1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-5,6,8-trifluoro-1,4-dihydro-4-oxo-, rel-
3-Quinolinecarboxylic acid, 1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-5,6,8-trifluoro-1,4-dihydro-4-oxo-, cis-
rel-1-Cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-5,6,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
Orbifloxacin
CP 104354
Orbax
Identifiers:
SMILES:
C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
InChI:
InChI=1/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+
Key Properties
Melting Point
257-258 °C (decomp)
CAS Common Chemistry
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 |
|---|
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 | 395.38 g/mol | CAS Common Chemistry |
| 395.38100000000014 g/mol | RDKit | |
| 395.14567616000005 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(F)C(=C(F)C(F)=C2C1=O)N3CC(NC(C)C3)C)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+ | CAS Common Chemistry |
| InChI Key | InChIKey=QIPQASLPWJVQMH-DTORHVGONA-N | CAS Common Chemistry |
| Melting Point | 257-258 °C (decomp) | CAS Common Chemistry |
| Name | Orbifloxacin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.57 Ų | RDKit |
| LogP | 2.6385000000000005 | RDKit |
| Molar Refractivity | 97.58500000000005 | RDKit |
