RK1
概要
表記: | (7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide |
組成式: | C17 H25 N3 O |
電荷: | 0 |
化学式量: | 287.4 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 | (7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide |
OpenEye OEToolkits | 2.0.6 | (5~{R})-4,5-diethyl-~{N}-(phenylmethyl)-3,6-dihydro-2~{H}-1,4-diazepine-5-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(C1(CC=NCCN1CC)C(=O)NCc2ccccc2)C |
InChI | InChI | 1.03 | InChI=1S/C17H25N3O/c1-3-17(10-11-18-12-13-20(17)4-2)16(21)19-14-15-8-6-5-7-9-15/h5-9,11H,3-4,10,12-14H2,1-2H3,(H,19,21)/t17-/m1/s1 |
InChIKey | InChI | 1.03 | ZQBDTUTZFRWAGO-QGZVFWFLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN1CCN=CC[C@]1(CC)C(=O)NCc2ccccc2 |
SMILES | CACTVS | 3.385 | CCN1CCN=CC[C]1(CC)C(=O)NCc2ccccc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@@]1(CC=NCCN1CC)C(=O)NCc2ccccc2 |
SMILES | OpenEye OEToolkits | 2.0.6 | CCC1(CC=NCCN1CC)C(=O)NCc2ccccc2 |