1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C₃₅H₃₅F₃N₈O₃S — CID 155796144

About 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 155796144) has the molecular formula C₃₅H₃₅F₃N₈O₃S and a molecular weight of 704.78 g/mol. Its IUPAC name is 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• PubChem CID: 155796144
• Molecular Formula: C₃₅H₃₅F₃N₈O₃S
• Molecular Weight: 704.78 g/mol
• Exact Mass: 704.25
• IUPAC Name: 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• SMILES: COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CCc4csc(C)n4)CCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
• InChI: InChI=1S/C35H35F3N8O3S/c1-21-40-23(20-50-21)10-12-44-13-11-29(32-39-18-28(41-32)25-16-22-6-4-5-7-26(22)42-33(25)49-3)45(15-14-44)31(47)19-46-30-17-24(48-2)8-9-27(30)43-34(46)35(36,37)38/h4-9,16-18,20,29H,10-15,19H2,1-3H3,(H,39,41)
• InChIKey: YRQGJTOBTWBYLV-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The IUPAC name of 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 155796144) is 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

What is the SMILES notation for 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The canonical SMILES for 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CCc4csc(C)n4)CCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.

What is the InChIKey of 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The InChIKey is YRQGJTOBTWBYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N8O3S/c1-21-40-23(20-50-21)10-12-44-13-11-29(32-39-18-28(41-32)25-16-22-6-4-5-7-26(22)42-33(25)49-3)45(15-14-44)31(47)19-46-30-17-24(48-2)8-9-27(30)43-34(46)35(36,37)38/h4-9,16-18,20,29H,10-15,19H2,1-3H3,(H,39,41).

What are the key properties of 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 704.78 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 155796144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155796144 — identifiers, structure, computed properties (public domain)

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