HCID19081290

(3RS)-1-(2-acetylthiophen-3-yl)methyl-3-tert-butoxycarbonylamino-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-one

tert-butyl N-[1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

C27H26FN3O4S507.6 g/mol

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IDENTITY

结构与身份

标准SMILES: CC(=O)c1sccc1CN1C(=O)C(NC(=O)OC(C)(C)C)N=C(c2ccccc2F)c2ccccc21
InChIKey: MBUFKJFNHNCJFF-UHFFFAOYSA-N
分子式: C27H26FN3O4S
平均分子量: 507.6 g/mol
单同位素质量: 507.16280565

COMPUTED

结构计算性质

已同步

XLogP: 4.7
极性表面积: 116 Å²
氢键供体: 1
氢键受体: 7
可旋转键: 7
重原子: 36
形式电荷: 0
复杂度: 876

ALIASES

名称与别名

共 3 条

SCHEMBL8533335MBUFKJFNHNCJFF-UHFFFAOYSA-N(3RS)-1-(2-acetylthiophen-3-yl)methyl-3-tert-butoxycarbonylamino-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-one

REACTIONS

参与反应

2 条

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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uspto-grants-1998_06 · 10.6084/m9.figshare.5104873.v1 · US05763437

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