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Molecule
Norquetiapine
CAS: 5747-48-8 · C17H17N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5747-48-8
- Molecular Formula
- C17H17N3S
- Molecular Mass
- 295.41 g/mol
Identifiers
CAS Registry Number
5747-48-8
SMILES
c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChI Key
JLOAJISUHPIQOX-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
Names and Synonyms
- Norquetiapine Common Name
- Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)- Synonym
- 11-(1-Piperazinyl)dibenzo[b,f][1,4]thiazepine Synonym
- 11-Piperazinodibenzo[b,f][1,4]thiazepine Synonym
- N-Desalkylquetiapine Synonym
- Norquetiapine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.41 g/mol | CAS Common Chemistry |
| 295.411 g/mol | RDKit | |
| 295.404 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=2C=CC=CC2SC=3C=CC=CC3C1N4CCNCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JLOAJISUHPIQOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Norquetiapine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.63 Ų | RDKit |
| LogP | 3.1347000000000014 | RDKit |
| 3.1347 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 87.64670000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 295.114318544 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 |
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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.
External Resources
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MW = 295.41 g/mol. Edit any field — others recompute live.
