1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone

C30H39FN4O6 — CID 132769526

About 1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone

1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 132769526) has the molecular formula C30H39FN4O6 and a molecular weight of 570.66 g/mol. Its IUPAC name is 1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
• PubChem CID: 132769526
• Molecular Formula: C30H39FN4O6
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.29
• IUPAC Name: 1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
• SMILES: CCc1nccn1CCOc1ccc(CN2CCN(C(=O)COC)CC(O)(COc3ccc(F)cc3)C2)cc1OC
• InChI: InChI=1S/C30H39FN4O6/c1-4-28-32-11-12-34(28)15-16-40-26-10-5-23(17-27(26)39-3)18-33-13-14-35(29(36)19-38-2)21-30(37,20-33)22-41-25-8-6-24(31)7-9-25/h5-12,17,37H,4,13-16,18-22H2,1-3H3
• InChIKey: IENWTOSRGHBITG-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 98.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone (CID 132769526) is 1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone.

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

The canonical SMILES for 1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone is CCc1nccn1CCOc1ccc(CN2CCN(C(=O)COC)CC(O)(COc3ccc(F)cc3)C2)cc1OC.

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

The InChIKey is IENWTOSRGHBITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O6/c1-4-28-32-11-12-34(28)15-16-40-26-10-5-23(17-27(26)39-3)18-33-13-14-35(29(36)19-38-2)21-30(37,20-33)22-41-25-8-6-24(31)7-9-25/h5-12,17,37H,4,13-16,18-22H2,1-3H3.

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

1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 570.66 g/mol, XLogP of 2.77, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 132769526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).