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Molecule
Delafloxacin
CAS: 189279-58-1 · C18H12ClF3N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 189279-58-1
- Molecular Formula
- C18H12ClF3N4O4
- Molecular Mass
- 440.76 g/mol
Identifiers
CAS Registry Number
189279-58-1
SMILES
N=c1[nH]c(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F
InChI Key
DYDCPNMLZGFQTM-UHFFFAOYSA-N
InChI
InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
Names and Synonyms
- Delafloxacin Common Name
- 3-Quinolinecarboxylic acid, 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-1,4-dihydro-7-(3-hydroxy-1-azetidinyl)-4-oxo- Synonym
- 1-(6-Amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-1,4-dihydro-7-(3-hydroxy-1-azetidinyl)-4-oxo-3-quinolinecarboxylic acid Synonym
- WQ 3034 Synonym
- ABT 492 Synonym
- 1-(6-Amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid Synonym
- RX 3341 Synonym
- Delafloxacin Synonym
- Delafloxacinum Synonym
- Baxdela Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.76 g/mol | CAS Common Chemistry |
| 440.76500000000016 g/mol | RDKit | |
| 440.765 g/mol | RDKit | |
| 440.762 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN(C2=NC(N)=C(F)C=C2F)C3=C(Cl)C(=C(F)C=C3C1=O)N4CC(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=DYDCPNMLZGFQTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-241 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Delafloxacin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 122.41 Ų | RDKit |
| 113.61 Ų | chempirical lib | |
| LogP | 1.74807 | RDKit |
| 1.7481 | RDKit | |
| Molar Refractivity | 99.81350000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 440.04991720399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 440.76 g/mol. Edit any field — others recompute live.
