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Molecule
1,3-Dihydro-3-(3-Iodopropyl)-7,8-Dimethoxy-2H-3-Benzazepin-2-One
CAS: 148870-57-9 · C15H18INO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 148870-57-9
- Molecular Formula
- C15H18INO3
- Molecular Mass
- 387.22 g/mol
Identifiers
CAS Registry Number
148870-57-9
SMILES
COc1cc2c(cc1OC)CC(=O)N(CCCI)C=C2
InChI Key
VWPSZWNLEFZFQB-UHFFFAOYSA-N
InChI
InChI=1S/C15H18INO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3
Names and Synonyms
- 1,3-Dihydro-3-(3-Iodopropyl)-7,8-Dimethoxy-2H-3-Benzazepin-2-One Systematic Name
- 2H-3-Benzazepin-2-one, 1,3-dihydro-3-(3-iodopropyl)-7,8-dimethoxy- Synonym
- 1,3-Dihydro-3-(3-iodopropyl)-7,8-dimethoxy-2H-3-benzazepin-2-one Synonym
- 7,8-Dimethoxy-3-(3-iodopropyl)-1,3-dihydro-2H-3-benzazepin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.22 g/mol | CAS Common Chemistry |
| 387.2169999999999 g/mol | RDKit | |
| 387.217 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C=CC=2C=C(OC)C(OC)=CC2C1)CCCI | CAS Common Chemistry |
| InChI | InChI=1S/C15H18INO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VWPSZWNLEFZFQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dihydro-3-(3-iodopropyl)-7,8-dimethoxy-2H-3-benzazepin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.77 Ų | RDKit |
| 38.54 Ų | chempirical lib | |
| LogP | 2.8843000000000014 | RDKit |
| 2.8843 | RDKit | |
| Molar Refractivity | 87.50100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 387.033141436 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 |
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200 ppm
180
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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.
External Resources
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MW = 387.22 g/mol. Edit any field — others recompute live.
