31N
概要
表記: | 6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one |
組成式: | C26 H28 F N5 O5 |
電荷: | 0 |
化学式量: | 509.529 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 | 6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one |
OpenEye OEToolkits | 1.9.2 | 6-[[[4-[(1S)-2-(3-fluoranyl-6-methoxy-1,5-naphthyridin-4-yl)-1-oxidanyl-ethyl]-3-oxabicyclo[2.2.2]octan-1-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one |
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 | Fc2cnc1c(nc(OC)cc1)c2CC(O)C56OCC(NCc4nc3c(OCC(=O)N3)cc4)(CC5)CC6 |
InChI | InChI | 1.03 | InChI=1S/C26H28FN5O5/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34)/t20-,25-,26-/m0/s1 |
InChIKey | InChI | 1.03 | JWCUKLIKGBNEKA-XZZVZQAVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2ncc(F)c(C[C@H](O)C34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1 |
SMILES | CACTVS | 3.385 | COc1ccc2ncc(F)c(C[CH](O)C34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1ccc2c(n1)c(c(cn2)F)C[C@@H](C34CCC(CC3)(CO4)NCc5ccc6c(n5)NC(=O)CO6)O |
SMILES | OpenEye OEToolkits | 1.9.2 | COc1ccc2c(n1)c(c(cn2)F)CC(C34CCC(CC3)(CO4)NCc5ccc6c(n5)NC(=O)CO6)O |