1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone

C31H40F2N4O6 — CID 132769652

About 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone

1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 132769652) has the molecular formula C31H40F2N4O6 and a molecular weight of 602.68 g/mol. Its IUPAC name is 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
• PubChem CID: 132769652
• Molecular Formula: C31H40F2N4O6
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.29
• IUPAC Name: 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
• SMILES: CCc1nccn1CCCOc1ccc(CN2CCN(C(=O)COC)CC(O)(COc3cc(F)cc(F)c3)C2)cc1OC
• InChI: InChI=1S/C31H40F2N4O6/c1-4-29-34-8-10-36(29)9-5-13-42-27-7-6-23(14-28(27)41-3)18-35-11-12-37(30(38)19-40-2)21-31(39,20-35)22-43-26-16-24(32)15-25(33)17-26/h6-8,10,14-17,39H,4-5,9,11-13,18-22H2,1-3H3
• InChIKey: WDGIVJNAMIJAAD-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 98.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone?

The IUPAC name of 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone (CID 132769652) is 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone?

The canonical SMILES for 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone is CCc1nccn1CCCOc1ccc(CN2CCN(C(=O)COC)CC(O)(COc3cc(F)cc(F)c3)C2)cc1OC.

What is the InChIKey of 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone?

The InChIKey is WDGIVJNAMIJAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N4O6/c1-4-29-34-8-10-36(29)9-5-13-42-27-7-6-23(14-28(27)41-3)18-35-11-12-37(30(38)19-40-2)21-31(39,20-35)22-43-26-16-24(32)15-25(33)17-26/h6-8,10,14-17,39H,4-5,9,11-13,18-22H2,1-3H3.

What are the key properties of 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone?

1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 602.68 g/mol, XLogP of 3.30, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 132769652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).