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Molecule
Rel-(4Ar,8Ar)-4A,5,9,10,11,12-Hexahydro-3-Methoxy-11-Methyl-6H-Benzofuro[3A,3,2-Ef][2]Benzazepin-6-One
CAS: 1668-86-6 · C17H19NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1668-86-6
- Molecular Formula
- C17H19NO3
- Molecular Mass
- 285.34 g/mol
Identifiers
CAS Registry Number
1668-86-6
SMILES
COc1ccc2c3c1O[C@H]1CC(=O)C=C[C@@]31CCN(C)C2
InChI Key
QENVUHCAYXAROT-GCMOIQJANA-N
InChI
InChI=1/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/s2
Names and Synonyms
- Rel-(4Ar,8Ar)-4A,5,9,10,11,12-Hexahydro-3-Methoxy-11-Methyl-6H-Benzofuro[3A,3,2-Ef][2]Benzazepin-6-One Systematic Name
- 6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one, 4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aR,8aR)-rel- Synonym
- Narwedine, (±)- Synonym
- Galanthamine, 3-deoxy-3-oxo-, (±)- Synonym
- rel-(4aR,8aR)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-one Synonym
- dl-Narwedine Synonym
- (±)-Narwedine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.34 g/mol | CAS Common Chemistry |
| 285.343 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC23C4=C(OC2C1)C(OC)=CC=C4CN(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=QENVUHCAYXAROT-GCMOIQJANA-N | CAS Common Chemistry |
| Melting Point | 198-199 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | rel-(4aR,8aR)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-one | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.77 Ų | RDKit |
| 38.54 Ų | chempirical lib | |
| LogP | 2.0585 | RDKit |
| Molar Refractivity | 78.80300000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 285.136493468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 285.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19NO3.
