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Molecule
Asenapine
CAS: 65576-45-6 · C17H16ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65576-45-6
- Molecular Formula
- C17H16ClNO
- Molecular Mass
- 285.77 g/mol
Identifiers
CAS Registry Number
65576-45-6
SMILES
CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1
InChI Key
VSWBSWWIRNCQIJ-PTTDRDKLNA-N
InChI
InChI=1/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/s2
Names and Synonyms
- Asenapine Synonym
- 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel- Synonym
- 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans- Synonym
- rel-(3aR,12bR)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole Synonym
- Asenapine Synonym
- Saphris Synonym
- Sycrest Synonym
- Alkepin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.77 g/mol | CAS Common Chemistry |
| 285.77400000000006 g/mol | RDKit | |
| 285.774 g/mol | RDKit | |
| 285.771 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C2OC=3C=CC=CC3C4CN(C)CC4C2=C1 | CAS Common Chemistry |
| InChI | InChI=1/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=VSWBSWWIRNCQIJ-PTTDRDKLNA-N | CAS Common Chemistry |
| Name | Asenapine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 4.258500000000003 | RDKit |
| 4.2585 | RDKit | |
| Molar Refractivity | 80.94700000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 285.092041812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 285.77 g/mol. Edit any field — others recompute live.
