6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol

C25H29F2N3O5 — CID 132780351

About 6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol

6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol (PubChem CID 132780351) has the molecular formula C25H29F2N3O5 and a molecular weight of 489.52 g/mol. Its IUPAC name is 6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol
• PubChem CID: 132780351
• Molecular Formula: C25H29F2N3O5
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.21
• IUPAC Name: 6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol
• SMILES: COc1ccc(CN2CCOCC(O)(COc3ccc(F)c(F)c3)C2)cc1OCCn1ccnc1
• InChI: InChI=1S/C25H29F2N3O5/c1-32-23-5-2-19(12-24(23)34-11-9-29-7-6-28-18-29)14-30-8-10-33-16-25(31,15-30)17-35-20-3-4-21(26)22(27)13-20/h2-7,12-13,18,31H,8-11,14-17H2,1H3
• InChIKey: XBINRLGUYJZLRK-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 78.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol?

The IUPAC name of 6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol (CID 132780351) is 6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol.

What is the SMILES notation for 6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol?

The canonical SMILES for 6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol is COc1ccc(CN2CCOCC(O)(COc3ccc(F)c(F)c3)C2)cc1OCCn1ccnc1.

What is the InChIKey of 6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol?

The InChIKey is XBINRLGUYJZLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O5/c1-32-23-5-2-19(12-24(23)34-11-9-29-7-6-28-18-29)14-30-8-10-33-16-25(31,15-30)17-35-20-3-4-21(26)22(27)13-20/h2-7,12-13,18,31H,8-11,14-17H2,1H3.

What are the key properties of 6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol?

6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol has a molecular weight of 489.52 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132780351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).