Back to Search
Clozapine N-Oxide
CAS: 34233-69-7 | C18H19ClN4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34233-69-7
Molecular Formula:
C18H19ClN4O
Molecular Mass:
342.83 g/mol
Names and Synonyms:
Clozapine N-Oxide
5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-4-oxido-1-piperazinyl)-
5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-, N-oxide
8-Chloro-11-(4-methyl-4-oxido-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine
Clozapine N-oxide
Identifiers:
SMILES:
C[N+]1([O-])CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChI:
InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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 | 342.83 g/mol | CAS Common Chemistry |
| 342.83000000000015 g/mol | RDKit | |
| 342.124738908 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Clozapine_N-oxide | CAS Common Chemistry |
| Canonical SMILES | O=N1(C)CCN(C2=NC3=CC(Cl)=CC=C3NC=4C=CC=CC42)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGUCZBIQSYYWEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Clozapine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.69 Ų | RDKit |
| LogP | 3.7353000000000023 | RDKit |
| Molar Refractivity | 98.23210000000005 | RDKit |
