2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole

C44H27N7O3 — CID 141108454

About 2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole

2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole (PubChem CID 141108454) has the molecular formula C44H27N7O3 and a molecular weight of 701.75 g/mol. Its IUPAC name is 2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole
• PubChem CID: 141108454
• Molecular Formula: C44H27N7O3
• Molecular Weight: 701.75 g/mol
• Exact Mass: 701.22
• IUPAC Name: 2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole
• SMILES: c1ccc2nc(N3C(c4nccc5ccccc45)=C(c4ncco4)N=C(c4ccon4)C3(c3cc4ccccc4[nH]3)c3cc4ccccc4o3)ccc2c1
• InChI: InChI=1S/C44H27N7O3/c1-5-13-31-27(9-1)19-21-45-39(31)41-40(43-46-22-24-52-43)49-42(34-20-23-53-50-34)44(36-25-29-11-3-7-15-33(29)47-36,37-26-30-12-4-8-16-35(30)54-37)51(41)38-18-17-28-10-2-6-14-32(28)48-38/h1-26,47H
• InChIKey: VRPFWHWWKSMQOK-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 122.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.75
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole?

The IUPAC name of 2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole (CID 141108454) is 2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole.

What is the SMILES notation for 2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole?

The canonical SMILES for 2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole is c1ccc2nc(N3C(c4nccc5ccccc45)=C(c4ncco4)N=C(c4ccon4)C3(c3cc4ccccc4[nH]3)c3cc4ccccc4o3)ccc2c1.

What is the InChIKey of 2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole?

The InChIKey is VRPFWHWWKSMQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N7O3/c1-5-13-31-27(9-1)19-21-45-39(31)41-40(43-46-22-24-52-43)49-42(34-20-23-53-50-34)44(36-25-29-11-3-7-15-33(29)47-36,37-26-30-12-4-8-16-35(30)54-37)51(41)38-18-17-28-10-2-6-14-32(28)48-38/h1-26,47H.

What are the key properties of 2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole?

2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole has a molecular weight of 701.75 g/mol, XLogP of 9.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-4-quinolin-2-ylpyrazin-2-yl]-1,3-oxazole is sourced from PubChem (CID 141108454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).