4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

C26H27F2N3O3 — CID 45164049

About 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45164049) has the molecular formula C26H27F2N3O3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• PubChem CID: 45164049
• Molecular Formula: C26H27F2N3O3
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.20
• IUPAC Name: 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• SMILES: COc1cccc(COC2CN(Cc3cccc(F)c3F)CC(=O)N(Cc3ccccn3)C2)c1
• InChI: InChI=1S/C26H27F2N3O3/c1-33-22-9-4-6-19(12-22)18-34-23-15-30(13-20-7-5-10-24(27)26(20)28)17-25(32)31(16-23)14-21-8-2-3-11-29-21/h2-12,23H,13-18H2,1H3
• InChIKey: IUPBLHWUCGJYAN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?

The IUPAC name of 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (CID 45164049) is 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

What is the SMILES notation for 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?

The canonical SMILES for 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is COc1cccc(COC2CN(Cc3cccc(F)c3F)CC(=O)N(Cc3ccccn3)C2)c1.

What is the InChIKey of 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?

The InChIKey is IUPBLHWUCGJYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3/c1-33-22-9-4-6-19(12-22)18-34-23-15-30(13-20-7-5-10-24(27)26(20)28)17-25(32)31(16-23)14-21-8-2-3-11-29-21/h2-12,23H,13-18H2,1H3.

What are the key properties of 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?

4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 467.52 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45164049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).