ZRV
概要
表記: | 4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide |
組成式: | C30 H28 F2 N4 O2 |
電荷: | 0 |
化学式量: | 514.566 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 | 4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide |
OpenEye OEToolkits | 2.0.7 | 6-[4-(butylcarbamoyl)-3-fluoranyl-phenyl]-~{N}-cyclopropyl-7-fluoranyl-4-phenylazanyl-quinoline-3-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 | CCCCNC(=O)c1ccc(cc1F)c1cc2c(Nc3ccccc3)c(cnc2cc1F)C(=O)NC1CC1 |
InChI | InChI | 1.03 | InChI=1S/C30H28F2N4O2/c1-2-3-13-33-29(37)21-12-9-18(14-25(21)31)22-15-23-27(16-26(22)32)34-17-24(30(38)36-20-10-11-20)28(23)35-19-7-5-4-6-8-19/h4-9,12,14-17,20H,2-3,10-11,13H2,1H3,(H,33,37)(H,34,35)(H,36,38) |
InChIKey | InChI | 1.03 | DBDGLOMDGKMHIN-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCNC(=O)c1ccc(cc1F)c2cc3c(cc2F)ncc(C(=O)NC4CC4)c3Nc5ccccc5 |
SMILES | CACTVS | 3.385 | CCCCNC(=O)c1ccc(cc1F)c2cc3c(cc2F)ncc(C(=O)NC4CC4)c3Nc5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCNC(=O)c1ccc(cc1F)c2cc3c(cc2F)ncc(c3Nc4ccccc4)C(=O)NC5CC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCNC(=O)c1ccc(cc1F)c2cc3c(cc2F)ncc(c3Nc4ccccc4)C(=O)NC5CC5 |