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Molecule
Ozenoxacin
CAS: 245765-41-7 · C21H21N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 245765-41-7
- Molecular Formula
- C21H21N3O3
- Molecular Mass
- 363.42 g/mol
Identifiers
CAS Registry Number
245765-41-7
SMILES
CN=c1[nH]cc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C
InChI Key
XPIJWUTXQAGSLK-UHFFFAOYSA-N
InChI
InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)
Names and Synonyms
- Ozenoxacin Synonym
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-1,4-dihydro-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo- Synonym
- 1-Cyclopropyl-1,4-dihydro-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-3-quinolinecarboxylic acid Synonym
- T 3912 Synonym
- 1-Cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid Synonym
- Ozenoxacin Synonym
- Xepi Synonym
- GF 001001-00 Synonym
- 1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.42 g/mol | CAS Common Chemistry |
| 363.41700000000014 g/mol | RDKit | |
| 363.417 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C=2C(=CC=C(C=3C=NC(NC)=C(C3)C)C2C)C1=O)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=XPIJWUTXQAGSLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ozenoxacin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 87.44999999999999 Ų | RDKit |
| 87.45 Ų | RDKit | |
| 90.73 Ų | chempirical lib | |
| LogP | 3.1770400000000016 | RDKit |
| 3.177 | RDKit | |
| Molar Refractivity | 104.18600000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 363.158291532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 363.42 g/mol. Edit any field — others recompute live.
