1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

C29H37FN4O6 — CID 132769429

About 1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 132769429) has the molecular formula C29H37FN4O6 and a molecular weight of 556.64 g/mol. Its IUPAC name is 1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
• PubChem CID: 132769429
• Molecular Formula: C29H37FN4O6
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.27
• IUPAC Name: 1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCN(Cc2ccc(OC)c(OCCn3ccnc3C)c2)CC(O)(COc2cccc(F)c2)C1
• InChI: InChI=1S/C29H37FN4O6/c1-22-31-9-10-33(22)13-14-39-27-15-23(7-8-26(27)38-3)17-32-11-12-34(28(35)18-37-2)20-29(36,19-32)21-40-25-6-4-5-24(30)16-25/h4-10,15-16,36H,11-14,17-21H2,1-3H3
• InChIKey: RUEGYEIAICRRJE-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 98.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?

The IUPAC name of 1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (CID 132769429) is 1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?

The canonical SMILES for 1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(Cc2ccc(OC)c(OCCn3ccnc3C)c2)CC(O)(COc2cccc(F)c2)C1.

What is the InChIKey of 1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?

The InChIKey is RUEGYEIAICRRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O6/c1-22-31-9-10-33(22)13-14-39-27-15-23(7-8-26(27)38-3)17-32-11-12-34(28(35)18-37-2)20-29(36,19-32)21-40-25-6-4-5-24(30)16-25/h4-10,15-16,36H,11-14,17-21H2,1-3H3.

What are the key properties of 1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?

1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 556.64 g/mol, XLogP of 2.52, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 132769429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).