1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one

C31H41F2N3O6 — CID 132781213

About 1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one

1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one (PubChem CID 132781213) has the molecular formula C31H41F2N3O6 and a molecular weight of 589.68 g/mol. Its IUPAC name is 1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one.

Molecular Properties

• Compound Name: 1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one
• PubChem CID: 132781213
• Molecular Formula: C31H41F2N3O6
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.30
• IUPAC Name: 1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one
• SMILES: COCC(=O)N1CCN(Cc2cccc(OCCCN3CCCCCC3=O)c2)CC(O)(COc2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C31H41F2N3O6/c1-40-20-30(38)36-15-14-34(21-31(39,22-36)23-42-26-10-11-27(32)28(33)18-26)19-24-7-5-8-25(17-24)41-16-6-13-35-12-4-2-3-9-29(35)37/h5,7-8,10-11,17-18,39H,2-4,6,9,12-16,19-23H2,1H3
• InChIKey: MAXLTMIPUBTVEB-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one?

The IUPAC name of 1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one (CID 132781213) is 1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one.

What is the SMILES notation for 1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one?

The canonical SMILES for 1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one is COCC(=O)N1CCN(Cc2cccc(OCCCN3CCCCCC3=O)c2)CC(O)(COc2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one?

The InChIKey is MAXLTMIPUBTVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N3O6/c1-40-20-30(38)36-15-14-34(21-31(39,22-36)23-42-26-10-11-27(32)28(33)18-26)19-24-7-5-8-25(17-24)41-16-6-13-35-12-4-2-3-9-29(35)37/h5,7-8,10-11,17-18,39H,2-4,6,9,12-16,19-23H2,1H3.

What are the key properties of 1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one?

1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one has a molecular weight of 589.68 g/mol, XLogP of 3.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one is sourced from PubChem (CID 132781213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).