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Balofloxacin
CAS: 127294-70-6 | C20H24FN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127294-70-6
Molecular Formula:
C20H24FN3O4
Molecular Mass:
389.43 g/mol
Names and Synonyms:
Balofloxacin
3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[3-(methylamino)-1-piperidinyl]-4-oxo-
1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[3-(methylamino)-1-piperidinyl]-4-oxo-3-quinolinecarboxylic acid
Q 35 (pharmaceutical)
(±)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[3-(methylamino)piperidino]-4-oxo-3-quinolinecarboxylic acid
Balofloxacin
Q 35
Balorain
1-Cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Identifiers:
SMILES:
CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
InChI:
InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)
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 | 389.43 g/mol | CAS Common Chemistry |
| 389.4270000000002 g/mol | RDKit | |
| 389.17508446799997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(OC)C(=C(F)C=C2C1=O)N3CCCC(NC)C3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=MGQLHRYJBWGORO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Balofloxacin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.8 Ų | RDKit |
| LogP | 2.3705000000000007 | RDKit |
| Molar Refractivity | 104.24300000000004 | RDKit |
