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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
Loading 3D structure...
Basic Information
CAS Registry Number:
143878-20-0
Molecular Formula:
C23H18N2O2
Molecular Mass:
354.41 g/mol
Names and Synonyms:
2-[(6,11-Dihydro-5H-Dibenz[B,E]Azepin-6-Yl)Methyl]-1H-Isoindole-1,3(2H)-Dione
1H-Isoindole-1,3(2H)-dione, 2-[(6,11-dihydro-5H-dibenz[b,e]azepin-6-yl)methyl]-
5H-Dibenz[b,e]azepine, 1H-isoindole-1,3(2H)-dione deriv.
2-[(6,11-Dihydro-5H-dibenz[b,e]azepin-6-yl)methyl]-1H-isoindole-1,3(2H)-dione
2-(6,11-Dihydro-5H-benzo[c][1]benzazepin-6-ylmethyl)isoindole-1,3-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)N1CC1Nc2ccccc2Cc2ccccc21
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.41 g/mol | CAS Common Chemistry |
| 354.4090000000001 g/mol | RDKit | |
| 354.136827816 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 |
| LogP | 4.040200000000003 | RDKit |
| Molar Refractivity | 103.86270000000002 | RDKit |
