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Molecule
Clozapine
CAS: 5786-21-0 · C18H19ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5786-21-0
- Molecular Formula
- C18H19ClN4
- Molecular Mass
- 326.83 g/mol
Identifiers
CAS Registry Number
5786-21-0
SMILES
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChI Key
QZUDBNBUXVUHMW-UHFFFAOYSA-N
InChI
InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)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
Names and Synonyms
- Clozapine Common Name
- 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)- Synonym
- 8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine Synonym
- HF 1854 Synonym
- Clozapine Synonym
- Leponex Synonym
- Clozapin Synonym
- Iprox Synonym
- Clozaril Synonym
- Asaleptin Synonym
- Azaleptine Synonym
- Cloril Synonym
- Fazaclo Synonym
- Klozapol Synonym
- Azaleptin Synonym
- Sizopin Synonym
- Clozapex Synonym
- Apo-Clozapine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.83 g/mol | CAS Common Chemistry |
| 326.83100000000013 g/mol | RDKit | |
| 326.831 g/mol | RDKit | |
| 326.828 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C2NC=3C=CC=CC3C(=NC2=C1)N4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)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=QZUDBNBUXVUHMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183-184 °C | CAS Common Chemistry |
| Name | Clozapine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.869999999999997 Ų | RDKit |
| 30.87 Ų | RDKit | |
| 30.41 Ų | chempirical lib | |
| LogP | 3.7227000000000023 | RDKit |
| 3.7227 | RDKit | |
| Molar Refractivity | 96.44370000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 326.129824288 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 = 326.83 g/mol. Edit any field — others recompute live.
