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Molecule
Suvorexant
CAS: 1030377-33-3 · C23H23ClN6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1030377-33-3
- Molecular Formula
- C23H23ClN6O2
- Molecular Mass
- 450.93 g/mol
Identifiers
CAS Registry Number
1030377-33-3
SMILES
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChI Key
JYTNQNCOQXFQPK-MRXNPFEDSA-N
InChI
InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1
Names and Synonyms
- Suvorexant Synonym
- Methanone, [(7R)-4-(5-chloro-2-benzoxazolyl)hexahydro-7-methyl-1H-1,4-diazepin-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]- Synonym
- [(7R)-4-(5-Chloro-2-benzoxazolyl)hexahydro-7-methyl-1H-1,4-diazepin-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone Synonym
- 5-Chloro-2-[(5R)-5-methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-benzoxazole Synonym
- MK 4305 Synonym
- Suvorexant Synonym
- [(R)-4-(5-Chloro-benzooxazol-2-yl)-7-methyl-[1,4]diazepan-1-yl]-(5-methyl-2-[1,2,3]triazol-2-yl-phenyl)-methanone Synonym
- Belsomra Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.93 g/mol | CAS Common Chemistry |
| 450.9300000000002 g/mol | RDKit | |
| 451.935 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC(=CC=C1N2N=CC=N2)C)N3CCN(C4=NC=5C=C(Cl)C=CC5O4)CCC3C | CAS Common Chemistry |
| InChI | InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JYTNQNCOQXFQPK-MRXNPFEDSA-N | CAS Common Chemistry |
| Melting Point | 153.1 °C | CAS Common Chemistry |
| Name | Suvorexant | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 80.29 Ų | RDKit |
| 81.07 Ų | chempirical lib | |
| LogP | 4.111320000000004 | RDKit |
| 4.1113 | RDKit | |
| Molar Refractivity | 122.44350000000001 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 450.15710165599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 450.93 g/mol. Edit any field — others recompute live.
