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Molecule
Finafloxacin
CAS: 209342-40-5 · C20H19FN4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 209342-40-5
- Molecular Formula
- C20H19FN4O4
- Molecular Mass
- 398.39 g/mol
Identifiers
CAS Registry Number
209342-40-5
SMILES
N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChI Key
FYMHQCNFKNMJAV-HOTGVXAUSA-N
InChI
InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1
Names and Synonyms
- Finafloxacin Synonym
- 3-Quinolinecarboxylic acid, 8-cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b]-1,4-oxazin-6(2H)-yl]-1,4-dihydro-4-oxo- Synonym
- 8-Cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b]-1,4-oxazin-6(2H)-yl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid Synonym
- Finafloxacin Synonym
- Xtoro Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.39 g/mol | CAS Common Chemistry |
| 398.3940000000002 g/mol | RDKit | |
| 398.394 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(=C(F)C=C2C(=O)C(=CN(C12)C3CC3)C(=O)O)N4CC5OCCNC5C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FYMHQCNFKNMJAV-HOTGVXAUSA-N | CAS Common Chemistry |
| Name | Finafloxacin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.59 Ų | RDKit |
| 102.64 Ų | chempirical lib | |
| LogP | 1.2223799999999996 | RDKit |
| 1.2224 | RDKit | |
| Molar Refractivity | 101.85500000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 398.13903330799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 398.39 g/mol. Edit any field — others recompute live.
