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Molecule
Ethyl 6,8-Difluoro-1-(Formylmethylamino)-1,4-Dihydro-7-(4-Methyl-1-Piperazinyl)-4-Oxo-3-Quinolinecarboxylate
CAS: 158585-86-5 · C19H22F2N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 158585-86-5
- Molecular Formula
- C19H22F2N4O4
- Molecular Mass
- 408.41 g/mol
Identifiers
CAS Registry Number
158585-86-5
SMILES
CCOC(=O)c1cn(N(C)C=O)c2c(F)c(N3CCN(C)CC3)c(F)cc2c1=O
InChI Key
XIGJGGWZMZNKHM-UHFFFAOYSA-N
InChI
InChI=1S/C19H22F2N4O4/c1-4-29-19(28)13-10-25(23(3)11-26)16-12(18(13)27)9-14(20)17(15(16)21)24-7-5-22(2)6-8-24/h9-11H,4-8H2,1-3H3
Names and Synonyms
- Ethyl 6,8-Difluoro-1-(Formylmethylamino)-1,4-Dihydro-7-(4-Methyl-1-Piperazinyl)-4-Oxo-3-Quinolinecarboxylate Synonym
- 3-Quinolinecarboxylic acid, 6,8-difluoro-1-(formylmethylamino)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-, ethyl ester Synonym
- Ethyl 6,8-difluoro-1-(formylmethylamino)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylate Synonym
- Ethyl 6,8-difluoro-1,4-dihydro-1-(N-methylformamido)-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.41 g/mol | CAS Common Chemistry |
| 408.4050000000002 g/mol | RDKit | |
| 408.405 g/mol | RDKit | |
| Canonical SMILES | O=CN(N1C=C(C(=O)OCC)C(=O)C2=CC(F)=C(C(F)=C21)N3CCN(C)CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H22F2N4O4/c1-4-29-19(28)13-10-25(23(3)11-26)16-12(18(13)27)9-14(20)17(15(16)21)24-7-5-22(2)6-8-24/h9-11H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIGJGGWZMZNKHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 6,8-difluoro-1-(formylmethylamino)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.09 Ų | RDKit |
| 81.47 Ų | chempirical lib | |
| LogP | 0.9324000000000001 | RDKit |
| 0.9324 | RDKit | |
| Molar Refractivity | 103.99550000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4211 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 408.160911624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 408.41 g/mol. Edit any field — others recompute live.
