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Molecule
Ozanimod
CAS: 1306760-87-1 · C23H24N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1306760-87-1
- Molecular Formula
- C23H24N4O3
- Molecular Mass
- 404.47 g/mol
Identifiers
CAS Registry Number
1306760-87-1
SMILES
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N
InChI Key
XRVDGNKRPOAQTN-FQEVSTJZSA-N
InChI
InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1
Names and Synonyms
- Ozanimod Common Name
- Benzonitrile, 5-[3-[(1S)-2,3-dihydro-1-[(2-hydroxyethyl)amino]-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(1-methylethoxy)- Synonym
- 5-[3-[(1S)-2,3-Dihydro-1-[(2-hydroxyethyl)amino]-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(1-methylethoxy)benzonitrile Synonym
- Ozanimod Synonym
- RPC 1063 Synonym
- 5-[3-[1-(S)-(2-Hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-isopropoxybenzonitrile Synonym
- Zeposia Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.47 g/mol | CAS Common Chemistry |
| 404.4700000000001 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=C(C=CC1OC(C)C)C2=NC(=NO2)C=3C=CC=C4C3CCC4NCCO | CAS Common Chemistry |
| InChI | InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XRVDGNKRPOAQTN-FQEVSTJZSA-N | CAS Common Chemistry |
| Name | Ozanimod | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 104.19999999999999 Ų | RDKit |
| 104.2 Ų | RDKit | |
| LogP | 3.631680000000002 | RDKit |
| 3.6317 | RDKit | |
| Molar Refractivity | 111.79950000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 404.184840628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 404.47 g/mol. Edit any field — others recompute live.
