1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one

C31H43N3O6 — CID 132774367

About 1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one

1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one (PubChem CID 132774367) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is 1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
• PubChem CID: 132774367
• Molecular Formula: C31H43N3O6
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.32
• IUPAC Name: 1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
• SMILES: COc1cc(CN2CCN(C(C)=O)CC(O)(COc3ccccc3)C2)ccc1OCCCN1CCCCCC1=O
• InChI: InChI=1S/C31H43N3O6/c1-25(35)34-18-17-32(22-31(37,23-34)24-40-27-10-5-3-6-11-27)21-26-13-14-28(29(20-26)38-2)39-19-9-16-33-15-8-4-7-12-30(33)36/h3,5-6,10-11,13-14,20,37H,4,7-9,12,15-19,21-24H2,1-2H3
• InChIKey: HEJLCSMVXMGOPB-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	3.34
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-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one?

The IUPAC name of 1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one (CID 132774367) is 1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one.

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

The canonical SMILES for 1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one is COc1cc(CN2CCN(C(C)=O)CC(O)(COc3ccccc3)C2)ccc1OCCCN1CCCCCC1=O.

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

The InChIKey is HEJLCSMVXMGOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-25(35)34-18-17-32(22-31(37,23-34)24-40-27-10-5-3-6-11-27)21-26-13-14-28(29(20-26)38-2)39-19-9-16-33-15-8-4-7-12-30(33)36/h3,5-6,10-11,13-14,20,37H,4,7-9,12,15-19,21-24H2,1-2H3.

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

1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one has a molecular weight of 553.70 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one is sourced from PubChem (CID 132774367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).