Back to Search
Blonanserin
CAS: 132810-10-7 | C23H30FN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132810-10-7
Molecular Formula:
C23H30FN3
Molecular Mass:
367.51 g/mol
Names and Synonyms:
Blonanserin
Cycloocta[b]pyridine, 2-(4-ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-
2-(4-Ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
AD 5423
Blonanserin
Lonasen
Identifiers:
SMILES:
CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1
InChI:
InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
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 | 367.51 g/mol | CAS Common Chemistry |
| 367.51200000000034 g/mol | RDKit | |
| 367.24237618 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC(=CC1)C=2C=C(N=C3C2CCCCCC3)N4CCN(CC)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XVGOZDAJGBALKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Blonanserin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 19.37 Ų | RDKit |
| LogP | 4.6886000000000045 | RDKit |
| Molar Refractivity | 109.83400000000006 | RDKit |
