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Molecule
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
Identifiers
CAS Registry Number
123040-69-7
SMILES
CN1C(=O)COc2c(C(O)=NC3CN4CCC3CC4)cc(Cl)cc21
InChI Key
WUKZPHOXUVCQOR-UHFFFAOYSA-N
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)
Names and Synonyms
- Azasetron Common Name
- 2H-1,4-Benzoxazine-8-carboxamide, N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo- Synonym
- 2H-1,4-Benzoxazine-8-carboxamide, N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-, (±)- Synonym
- N-1-Azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxamide Synonym
- Azasetron Synonym
- Nazasetron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.82 g/mol | CAS Common Chemistry |
| 349.81800000000004 g/mol | RDKit | |
| 349.818 g/mol | RDKit | |
| 349.815 g/mol | chempirical lib | |
| 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 |
| 64.91 Ų | chempirical lib | |
| LogP | 2.0939999999999994 | RDKit |
| 2.094 | RDKit | |
| Molar Refractivity | 92.47480000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 349.11931918 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 = 349.82 g/mol. Edit any field — others recompute live.
