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Molecule
Iloperidone
CAS: 133454-47-4 · C24H27FN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133454-47-4
- Molecular Formula
- C24H27FN2O4
- Molecular Mass
- 426.49 g/mol
Identifiers
CAS Registry Number
133454-47-4
SMILES
COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChI Key
XMXHEBAFVSFQEX-UHFFFAOYSA-N
InChI
InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
Names and Synonyms
- Iloperidone Synonym
- 1-[4-[3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone Synonym
- Ethanone, 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]- Synonym
- 1,2-Benzisoxazole, ethanone deriv. Synonym
- 1-[4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone Synonym
- Iloperidone Synonym
- HP 873 Synonym
- Zomaril Synonym
- Fanapt Synonym
- Fanapta Synonym
- Ilopt Synonym
- 1-(4-[3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl)ethan-1-one Synonym
- Fanaptum Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.49 g/mol | CAS Common Chemistry |
| 426.4880000000001 g/mol | RDKit | |
| 426.488 g/mol | RDKit | |
| 427.496 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(OCCCN2CCC(C3=NOC=4C=C(F)C=CC43)CC2)C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XMXHEBAFVSFQEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iloperidone | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 64.80000000000001 Ų | RDKit |
| 64.8 Ų | RDKit | |
| 60.13 Ų | chempirical lib | |
| LogP | 4.826600000000004 | RDKit |
| 4.8266 | RDKit | |
| 4.47 | chempirical lib | |
| Molar Refractivity | 115.49250000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| Exact Mass | 426.195485564 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.
