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Azasetron
CAS: 123040-69-7 | C17H20ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123040-69-7
Molecular Formula:
C17H20ClN3O3
Molecular Mass:
349.82 g/mol
Names and Synonyms:
Azasetron
2H-1,4-Benzoxazine-8-carboxamide, N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-
2H-1,4-Benzoxazine-8-carboxamide, N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-, (±)-
N-1-Azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxamide
Azasetron
Nazasetron
Identifiers:
SMILES:
CN1C(=O)COc2c(C(O)=NC3CN4CCC3CC4)cc(Cl)cc21
InChI:
InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.82 g/mol | CAS Common Chemistry |
| 349.81800000000004 g/mol | RDKit | |
| 349.11931918 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1CN2CCC1CC2)C3=CC(Cl)=CC4=C3OCC(=O)N4C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23) | CAS Common Chemistry |
| InChI Key | InChIKey=WUKZPHOXUVCQOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Azasetron | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.37 Ų | RDKit |
| LogP | 2.0939999999999994 | RDKit |
| Molar Refractivity | 92.47480000000006 | RDKit |
