R9U
概要
表記: | (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide |
組成式: | C16 H16 F N5 O4 S |
電荷: | 0 |
化学式量: | 393.393 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 | (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide |
OpenEye OEToolkits | 2.0.7 | (2~{R})-4-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-~{N}-methylsulfonyl-morpholine-2-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 | CS(=O)(=O)NC(=O)C1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12 |
InChI | InChI | 1.06 | InChI=1S/C16H16FN5O4S/c1-27(24,25)21-16(23)12-7-22(4-5-26-12)15-13-10-3-2-9(17)6-11(10)20-14(13)18-8-19-15/h2-3,6,8,12H,4-5,7H2,1H3,(H,21,23)(H,18,19,20)/t12-/m1/s1 |
InChIKey | InChI | 1.06 | NESBXOSECIYAHI-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)NC(=O)[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23 |
SMILES | CACTVS | 3.385 | C[S](=O)(=O)NC(=O)[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)NC(=O)[C@H]1CN(CCO1)c2c3c4ccc(cc4[nH]c3ncn2)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)NC(=O)C1CN(CCO1)c2c3c4ccc(cc4[nH]c3ncn2)F |