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3-Quinolinecarboxylic Acid, 1-Cyclopropyl-6-Fluoro-1,4-Dihydro-4-Oxo-7-(1-Piperazinyl)-, Hydrochloride (1:?)
CAS: 86483-48-9 | C17H19ClFN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86483-48-9
- Molecular Formula
- C17H19ClFN3O3
- Molecular Mass
- 367.81 g/mol
Identifiers
CAS Registry Number
86483-48-9
SMILES
Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChI Key
DIOIOSKKIYDRIQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H18FN3O3.ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;/h7-10,19H,1-6H2,(H,23,24);1H
Names and Synonyms
- 3-Quinolinecarboxylic Acid, 1-Cyclopropyl-6-Fluoro-1,4-Dihydro-4-Oxo-7-(1-Piperazinyl)-, Hydrochloride (1:?) Systematic Name
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, hydrochloride (1:?) Synonym
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.81 g/mol | CAS Common Chemistry |
| 367.8080000000001 g/mol | RDKit | |
| 367.808 g/mol | RDKit | |
| 367.805 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1=CN(C2=CC(=C(F)C=C2C1=O)N3CCNCC3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18FN3O3.ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;/h7-10,19H,1-6H2,(H,23,24);1H | CAS Common Chemistry |
| InChI Key | InChIKey=DIOIOSKKIYDRIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, hydrochloride (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.57 Ų | RDKit |
| 81.41 Ų | chempirical lib | |
| LogP | 2.0050999999999997 | RDKit |
| 2.0051 | RDKit | |
| Molar Refractivity | 95.72700000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 367.109897368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
Related
Related molecules
Other compounds with formula C17H19ClFN3O3.
