1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane

C26H27FN2O2S — CID 24737337

About 1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane

1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane (PubChem CID 24737337) has the molecular formula C26H27FN2O2S and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane
• PubChem CID: 24737337
• Molecular Formula: C26H27FN2O2S
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.18
• IUPAC Name: 1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane
• SMILES: Fc1ccc(OCCN2CCCN(Cc3cc4cc(-c5ccsc5)ccc4o3)CC2)cc1
• InChI: InChI=1S/C26H27FN2O2S/c27-23-3-5-24(6-4-23)30-14-13-28-9-1-10-29(12-11-28)18-25-17-22-16-20(2-7-26(22)31-25)21-8-15-32-19-21/h2-8,15-17,19H,1,9-14,18H2
• InChIKey: OKZNAFAFVQIGFB-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 28.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane?

The IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane (CID 24737337) is 1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane.

What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane?

The canonical SMILES for 1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane is Fc1ccc(OCCN2CCCN(Cc3cc4cc(-c5ccsc5)ccc4o3)CC2)cc1.

What is the InChIKey of 1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane?

The InChIKey is OKZNAFAFVQIGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2S/c27-23-3-5-24(6-4-23)30-14-13-28-9-1-10-29(12-11-28)18-25-17-22-16-20(2-7-26(22)31-25)21-8-15-32-19-21/h2-8,15-17,19H,1,9-14,18H2.

What are the key properties of 1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane?

1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane has a molecular weight of 450.58 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 24737337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).