XJU
Summary
| Name: | 3-(2,4-dichlorophenyl)-N-{(4R)-2-[2-(methylamino)-2-oxoethyl]-3-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-4-yl}propanamide |
| Formula: | C22 H23 Cl2 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 448.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(2,4-dichlorophenyl)-N-{(4R)-2-[2-(methylamino)-2-oxoethyl]-3-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-4-yl}propanamide |
| OpenEye OEToolkits | 2.0.7 | 3-(2,4-dichlorophenyl)-~{N}-[(4~{S})-2-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-4,5-dihydro-1~{H}-2-benzazepin-4-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(CCC(=O)NC2Cc3ccccc3CN(CC(=O)NC)C2=O)c(Cl)c1 |
| InChI | InChI | 1.06 | InChI=1S/C22H23Cl2N3O3/c1-25-21(29)13-27-12-16-5-3-2-4-15(16)10-19(22(27)30)26-20(28)9-7-14-6-8-17(23)11-18(14)24/h2-6,8,11,19H,7,9-10,12-13H2,1H3,(H,25,29)(H,26,28) |
| InChIKey | InChI | 1.06 | TZUOGSCDYKRNCF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)CN1Cc2ccccc2C[C@H](NC(=O)CCc3ccc(Cl)cc3Cl)C1=O |
| SMILES | CACTVS | 3.385 | CNC(=O)CN1Cc2ccccc2C[CH](NC(=O)CCc3ccc(Cl)cc3Cl)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)CN1Cc2ccccc2C[C@@H](C1=O)NC(=O)CCc3ccc(cc3Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)CN1Cc2ccccc2CC(C1=O)NC(=O)CCc3ccc(cc3Cl)Cl |
