4OR
概要
| 表記: | (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide |
| 組成式: | C24 H29 Cl F N5 O |
| 電荷: | 0 |
| 化学式量: | 457.971 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (3S)-N-tert-butyl-3-[(2-chloro-5-ethyl-8-fluoro-5H-dibenzo[b,e][1,4]diazepin-11-yl)amino]pyrrolidine-1-carboxamide |
| OpenEye OEToolkits | 1.9.2 | (3S)-N-tert-butyl-3-[(8-chloranyl-11-ethyl-3-fluoranyl-benzo[b][1,4]benzodiazepin-6-yl)amino]pyrrolidine-1-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | C(C)N3c1ccc(cc1N=C(c2c3ccc(c2)Cl)NC4CN(CC4)C(=O)NC(C)(C)C)F |
| InChI | InChI | 1.03 | InChI=1S/C24H29ClFN5O/c1-5-31-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)31)27-17-10-11-30(14-17)23(32)29-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)(H,29,32)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | NIVBGOGCJSMNMG-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1c2ccc(F)cc2N=C(N[C@H]3CCN(C3)C(=O)NC(C)(C)C)c4cc(Cl)ccc14 |
| SMILES | CACTVS | 3.385 | CCN1c2ccc(F)cc2N=C(N[CH]3CCN(C3)C(=O)NC(C)(C)C)c4cc(Cl)ccc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)N[C@H]4CCN(C4)C(=O)NC(C)(C)C)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)NC4CCN(C4)C(=O)NC(C)(C)C)Cl |
