Back to Search
Molecule
Ketanserin
CAS: 74050-98-9 · C22H22FN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 74050-98-9
- Molecular Formula
- C22H22FN3O3
- Molecular Mass
- 395.43 g/mol
Identifiers
CAS Registry Number
74050-98-9
SMILES
O=C(c1ccc(F)cc1)C1CCN(CCn2c(O)nc3ccccc3c2=O)CC1
InChI Key
FPCCSQOGAWCVBH-UHFFFAOYSA-N
InChI
InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
Names and Synonyms
- Ketanserin Synonym
- 2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]- Synonym
- 3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione Synonym
- R 41468 Synonym
- Ketanserin Synonym
- Ketensin Synonym
- Vulketan Gel Synonym
- Suffrexal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.43 g/mol | CAS Common Chemistry |
| 395.43400000000014 g/mol | RDKit | |
| 395.434 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2C(=O)N1CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) | CAS Common Chemistry |
| InChI Key | InChIKey=FPCCSQOGAWCVBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 231 °C | CAS Common Chemistry |
| Name | Ketanserin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 75.43 Ų | RDKit |
| 81.74 Ų | chempirical lib | |
| LogP | 2.836100000000001 | RDKit |
| 2.8361 | RDKit | |
| Molar Refractivity | 107.56230000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 395.16451978399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 395.43 g/mol. Edit any field — others recompute live.
