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概要配置情報関連するPDBエントリー

33Y

概要
表記:1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
組成式:C25 H24 F2 N2 O3
電荷:0
化学式量:438.466 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.041-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
OpenEye OEToolkits1.5.0propan-2-yl 3-(3,4-difluorophenyl)carbonyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Fc1ccc(cc1F)C(=O)N4C=C(c3c(c2ccccc2n3)C(C4)(C)C)C(=O)OC(C)C
SMILES_CANONICALCACTVS3.341CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
SMILESCACTVS3.341CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F
SMILESOpenEye OEToolkits1.5.0CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F
InChIInChI1.03InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
InChIKeyInChI1.03INASOKQDNHHMRE-UHFFFAOYSA-N

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件を2024-09-11に公開中

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