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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
Names and Synonyms:
Norquetiapine
Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-
11-(1-Piperazinyl)dibenzo[b,f][1,4]thiazepine
11-Piperazinodibenzo[b,f][1,4]thiazepine
N-Desalkylquetiapine
Norquetiapine
Identifiers:
SMILES:
c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
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
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 | 295.41 g/mol | CAS Common Chemistry |
| 295.411 g/mol | RDKit | |
| 295.114318544 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 87.64670000000004 | RDKit |
