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

C34H36F3N7O4 — CID 146449358

IUPAC1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CC4CCOC4)CCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C34H36F3N7O4/c1-46-23-7-8-26-29(16-23)44(33(41-26)34(35,36)37)19-30(45)43-13-12-42(18-21-10-14-48-20-21)11-9-28(43)31-38-17-27(39-31)24-15-22-5-3-4-6-25(22)40-32(24)47-2/h3-8,15-17,21,28H,9-14,18-20H2,1-2H3,(H,38,39)
InChIKeyAHRHWHSXAIUJJT-UHFFFAOYSA-N
MW663.70 g/mol
LogP5.32
Rot. Bonds8

About 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)-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-(oxolan-3-ylmethyl)-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 146449358) has the molecular formula C34H36F3N7O4 and a molecular weight of 663.70 g/mol. Its IUPAC name is 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID146449358
Molecular FormulaC34H36F3N7O4
Molecular Weight663.70 g/mol
Exact Mass663.28
IUPAC Name1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CC4CCOC4)CCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C34H36F3N7O4/c1-46-23-7-8-26-29(16-23)44(33(41-26)34(35,36)37)19-30(45)43-13-12-42(18-21-10-14-48-20-21)11-9-28(43)31-38-17-27(39-31)24-15-22-5-3-4-6-25(22)40-32(24)47-2/h3-8,15-17,21,28H,9-14,18-20H2,1-2H3,(H,38,39)
InChIKeyAHRHWHSXAIUJJT-UHFFFAOYSA-N
XLogP5.32
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)-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-(oxolan-3-ylmethyl)-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 146449358) is 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)-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-(oxolan-3-ylmethyl)-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-(oxolan-3-ylmethyl)-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CC4CCOC4)CCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.
What is the InChIKey of 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is AHRHWHSXAIUJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O4/c1-46-23-7-8-26-29(16-23)44(33(41-26)34(35,36)37)19-30(45)43-13-12-42(18-21-10-14-48-20-21)11-9-28(43)31-38-17-27(39-31)24-15-22-5-3-4-6-25(22)40-32(24)47-2/h3-8,15-17,21,28H,9-14,18-20H2,1-2H3,(H,38,39).
What are the key properties of 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)-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-(oxolan-3-ylmethyl)-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 663.70 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 146449358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).