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Molecule
Paliperidone
CAS: 144598-75-4 · C23H27FN4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 144598-75-4
- Molecular Formula
- C23H27FN4O3
- Molecular Mass
- 426.49 g/mol
Identifiers
CAS Registry Number
144598-75-4
SMILES
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O
InChI Key
PMXMIIMHBWHSKN-UHFFFAOYSA-N
InChI
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
Names and Synonyms
- Paliperidone Common Name
- 4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl- Synonym
- 1,2-Benzisoxazole, 4H-pyrido[1,2-a]pyrimidin-4-one deriv. Synonym
- 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one Synonym
- R 76477 Synonym
- 9-Hydroxyrisperidone Synonym
- Paliperidone Synonym
- RO 76477 Synonym
- Invega Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.49 g/mol | CAS Common Chemistry |
| 426.49200000000025 g/mol | RDKit | |
| 426.492 g/mol | RDKit | |
| 427.5 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(=C(N=C2N1CCCC2O)C)CCN3CCC(C4=NOC=5C=C(F)C=CC54)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PMXMIIMHBWHSKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Paliperidone | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 84.39 Ų | RDKit |
| 86.26 Ų | chempirical lib | |
| LogP | 3.081320000000002 | RDKit |
| 3.0813 | RDKit | |
| Molar Refractivity | 113.51380000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5217 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 426.206718944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 426.49 g/mol. Edit any field — others recompute live.
