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Molecule
2-[(6,11-Dihydro-5H-Dibenz[B,E]Azepin-6-Yl)Methyl]-1H-Isoindole-1,3(2H)-Dione
CAS: 143878-20-0 · C23H18N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 143878-20-0
- Molecular Formula
- C23H18N2O2
- Molecular Mass
- 354.41 g/mol
Identifiers
CAS Registry Number
143878-20-0
SMILES
O=C1c2ccccc2C(=O)N1CC1Nc2ccccc2Cc2ccccc21
InChI Key
XXHUCKUXFLTXAG-UHFFFAOYSA-N
InChI
InChI=1S/C23H18N2O2/c26-22-18-10-4-5-11-19(18)23(27)25(22)14-21-17-9-3-1-7-15(17)13-16-8-2-6-12-20(16)24-21/h1-12,21,24H,13-14H2
Names and Synonyms
- 2-[(6,11-Dihydro-5H-Dibenz[B,E]Azepin-6-Yl)Methyl]-1H-Isoindole-1,3(2H)-Dione Systematic Name
- 1H-Isoindole-1,3(2H)-dione, 2-[(6,11-dihydro-5H-dibenz[b,e]azepin-6-yl)methyl]- Synonym
- 5H-Dibenz[b,e]azepine, 1H-isoindole-1,3(2H)-dione deriv. Synonym
- 2-[(6,11-Dihydro-5H-dibenz[b,e]azepin-6-yl)methyl]-1H-isoindole-1,3(2H)-dione Synonym
- 2-(6,11-Dihydro-5H-benzo[c][1]benzazepin-6-ylmethyl)isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.41 g/mol | CAS Common Chemistry |
| 354.4090000000001 g/mol | RDKit | |
| 354.409 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1CC3NC=4C=CC=CC4CC=5C=CC=CC53 | CAS Common Chemistry |
| InChI | InChI=1S/C23H18N2O2/c26-22-18-10-4-5-11-19(18)23(27)25(22)14-21-17-9-3-1-7-15(17)13-16-8-2-6-12-20(16)24-21/h1-12,21,24H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XXHUCKUXFLTXAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(6,11-Dihydro-5H-dibenz[b,e]azepin-6-yl)methyl]-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 49.410000000000004 Ų | RDKit |
| 49.41 Ų | RDKit | |
| 49.18 Ų | chempirical lib | |
| LogP | 4.040200000000003 | RDKit |
| 4.0402 | RDKit | |
| Molar Refractivity | 103.86270000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 354.136827816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 354.41 g/mol. Edit any field — others recompute live.
