methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C38H30FN3O5 — CID 177129265

About methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 177129265) has the molecular formula C38H30FN3O5 and a molecular weight of 627.67 g/mol. Its IUPAC name is methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 177129265
• Molecular Formula: C38H30FN3O5
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.22
• IUPAC Name: methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5cccc6c5oc5ccccc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C38H30FN3O5/c1-44-38(43)25-14-15-32-33(19-25)42(21-27-16-17-45-27)35(40-32)20-23-12-13-24(18-30(23)39)31-9-5-11-36(41-31)46-22-26-6-4-8-29-28-7-2-3-10-34(28)47-37(26)29/h2-15,18-19,27H,16-17,20-22H2,1H3/t27-/m0/s1
• InChIKey: JJWMXFZQDBYKKZ-MHZLTWQESA-N
• XLogP: 7.88
• TPSA: 88.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 177129265) is methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5cccc6c5oc5ccccc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is JJWMXFZQDBYKKZ-MHZLTWQESA-N. The full InChI is InChI=1S/C38H30FN3O5/c1-44-38(43)25-14-15-32-33(19-25)42(21-27-16-17-45-27)35(40-32)20-23-12-13-24(18-30(23)39)31-9-5-11-36(41-31)46-22-26-6-4-8-29-28-7-2-3-10-34(28)47-37(26)29/h2-15,18-19,27H,16-17,20-22H2,1H3/t27-/m0/s1.

What are the key properties of methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 627.67 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 177129265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).