1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid

C23H23N3O5 — CID 166598641

About 1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid

1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid (PubChem CID 166598641) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid.

Molecular Properties

• Compound Name: 1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid
• PubChem CID: 166598641
• Molecular Formula: C23H23N3O5
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.16
• IUPAC Name: 1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid
• SMILES: COc1cccc(C2CN(C(=O)c3cccc4c3COC4)Cc3[nH]cnc32)c1.O=CO
• InChI: InChI=1S/C22H21N3O3.CH2O2/c1-27-16-6-2-4-14(8-16)18-9-25(10-20-21(18)24-13-23-20)22(26)17-7-3-5-15-11-28-12-19(15)17;2-1-3/h2-8,13,18H,9-12H2,1H3,(H,23,24);1H,(H,2,3)
• InChIKey: VFYQOIKZEOGZQL-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid?

The IUPAC name of 1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid (CID 166598641) is 1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid.

What is the SMILES notation for 1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid?

The canonical SMILES for 1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid is COc1cccc(C2CN(C(=O)c3cccc4c3COC4)Cc3[nH]cnc32)c1.O=CO.

What is the InChIKey of 1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid?

The InChIKey is VFYQOIKZEOGZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3.CH2O2/c1-27-16-6-2-4-14(8-16)18-9-25(10-20-21(18)24-13-23-20)22(26)17-7-3-5-15-11-28-12-19(15)17;2-1-3/h2-8,13,18H,9-12H2,1H3,(H,23,24);1H,(H,2,3).

What are the key properties of 1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid?

1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid has a molecular weight of 421.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid is sourced from PubChem (CID 166598641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).