Back to Search
Molecule
7H-Pyrido[1,2,3-De]-1,4-Benzoxazine-6-Carboxylic Acid, 9-Fluoro-2,3-Dihydro-3-Methyl-10-(4-Methyl-1-Piperazinyl)-7-Oxo-, Hydrate (2:1), (3S)-
CAS: 138199-71-0 · C18H22FN3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 138199-71-0
- Molecular Formula
- C18H22FN3O5
- Molecular Mass
- 379.39 g/mol
Identifiers
CAS Registry Number
138199-71-0
SMILES
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O
InChI Key
QEHPHWRZQAZOTI-PPHPATTJSA-N
InChI
InChI=1S/C18H20FN3O4.H2O/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H2/t10-;/m0./s1
Names and Synonyms
- 7H-Pyrido[1,2,3-De]-1,4-Benzoxazine-6-Carboxylic Acid, 9-Fluoro-2,3-Dihydro-3-Methyl-10-(4-Methyl-1-Piperazinyl)-7-Oxo-, Hydrate (2:1), (3S)- Synonym
- 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, hydrate (2:1), (3S)- Synonym
- 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, hydrate (2:1), (S)- Synonym
- Levofloxacin hydrate Synonym
- Levofloxacin hemihydrate Synonym
- Dynaquin Synonym
- Leeflox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.39 g/mol | CAS Common Chemistry |
| 379.3880000000001 g/mol | RDKit | |
| 379.388 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN2C3=C(OCC2C)C(=C(F)C=C3C1=O)N4CCN(C)CC4.O | CAS Common Chemistry |
| InChI | InChI=1S/C18H20FN3O4.H2O/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H2/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QEHPHWRZQAZOTI-PPHPATTJSA-N | CAS Common Chemistry |
| Name | 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, hydrate (2:1), (3S)- | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 106.50999999999999 Ų | RDKit |
| 106.51 Ų | RDKit | |
| LogP | 0.7192999999999998 | RDKit |
| 0.7193 | RDKit | |
| Molar Refractivity | 98.65510000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 379.15434902399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 379.39 g/mol. Edit any field — others recompute live.
