2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide

C22H29Cl2F2N3O3Si — CID 171774925

About 2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide

2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide (PubChem CID 171774925) has the molecular formula C22H29Cl2F2N3O3Si and a molecular weight of 520.48 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide.

Molecular Properties

• Compound Name: 2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide
• PubChem CID: 171774925
• Molecular Formula: C22H29Cl2F2N3O3Si
• Molecular Weight: 520.48 g/mol
• Exact Mass: 519.13
• IUPAC Name: 2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide
• SMILES: C[C@H]1C(=O)NCCc2c1c1c(NC(=O)CO[Si](C)(C)C(C)(C)C)cc(Cl)c(Cl)c1n2C(F)F
• InChI: InChI=1S/C22H29Cl2F2N3O3Si/c1-11-16-14(7-8-27-20(11)31)29(21(25)26)19-17(16)13(9-12(23)18(19)24)28-15(30)10-32-33(5,6)22(2,3)4/h9,11,21H,7-8,10H2,1-6H3,(H,27,31)(H,28,30)/t11-/m1/s1
• InChIKey: VWBZXAVRDDYYDZ-LLVKDONJSA-N
• XLogP: 6.08
• TPSA: 72.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide?

The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide (CID 171774925) is 2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide.

What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide?

The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide is C[C@H]1C(=O)NCCc2c1c1c(NC(=O)CO[Si](C)(C)C(C)(C)C)cc(Cl)c(Cl)c1n2C(F)F.

What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide?

The InChIKey is VWBZXAVRDDYYDZ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H29Cl2F2N3O3Si/c1-11-16-14(7-8-27-20(11)31)29(21(25)26)19-17(16)13(9-12(23)18(19)24)28-15(30)10-32-33(5,6)22(2,3)4/h9,11,21H,7-8,10H2,1-6H3,(H,27,31)(H,28,30)/t11-/m1/s1.

What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide?

2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide has a molecular weight of 520.48 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide is sourced from PubChem (CID 171774925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).