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Molecule
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
Identifiers
CAS Registry Number
132810-10-7
SMILES
CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1
InChI Key
XVGOZDAJGBALKS-UHFFFAOYSA-N
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
Names and Synonyms
- Blonanserin Synonym
- Cycloocta[b]pyridine, 2-(4-ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro- Synonym
- 2-(4-Ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine Synonym
- AD 5423 Synonym
- Blonanserin Synonym
- Lonasen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.51 g/mol | CAS Common Chemistry |
| 367.51200000000034 g/mol | RDKit | |
| 367.512 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 |
| 18.38 Ų | chempirical lib | |
| LogP | 4.6886000000000045 | RDKit |
| 4.6886 | RDKit | |
| Molar Refractivity | 109.83400000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5217 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 367.24237618 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 367.51 g/mol. Edit any field — others recompute live.
