HCID59003154

Isopropyl 5-[acetyl-(3,5-bistrifluoromethylbenzyl)amino]-8-bromo-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate

propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C25H25BrF6N2O3595.4 g/mol

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IDENTITY

结构与身份

标准SMILES: CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)C)c2cc(Br)ccc21
InChIKey: BFTNJCIVUBVMPP-UHFFFAOYSA-N
分子式: C25H25BrF6N2O3
平均分子量: 595.4 g/mol
单同位素质量: 594.09527

COMPUTED

结构计算性质

已同步

XLogP: 6.3
极性表面积: 49.9 Å²
氢键供体: 0
氢键受体: 9
可旋转键: 5
重原子: 37
形式电荷: 0
复杂度: 786

ALIASES

名称与别名

共 3 条

Isopropyl 5-[acetyl-(3,5-bistrifluoromethylbenzyl)amino]-8-bromo-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylateSCHEMBL3531109isopropyl-5-[acetyl-(3,5-bistrifluoromethylbenzyl)amino]-8-bromo-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate

REACTIONS

参与反应

18 条

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (10/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (10/10) · 10.1039/C8SC04228D

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