4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane

C27H34FN3O3 — CID 132767766

IUPAC4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
SMILESCOC1(COc2ccccc2F)CCCN(Cc2ccc(OCCn3ccnc3C)cc2)CC1
InChIInChI=1S/C27H34FN3O3/c1-22-29-14-17-31(22)18-19-33-24-10-8-23(9-11-24)20-30-15-5-12-27(32-2,13-16-30)21-34-26-7-4-3-6-25(26)28/h3-4,6-11,14,17H,5,12-13,15-16,18-21H2,1-2H3
InChIKeyUYQDAGFYWCFGEI-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.86
Rot. Bonds10

About 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane

4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane (PubChem CID 132767766) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane.

Molecular Properties

Compound Name4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
PubChem CID132767766
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
SMILESCOC1(COc2ccccc2F)CCCN(Cc2ccc(OCCn3ccnc3C)cc2)CC1
InChIInChI=1S/C27H34FN3O3/c1-22-29-14-17-31(22)18-19-33-24-10-8-23(9-11-24)20-30-15-5-12-27(32-2,13-16-30)21-34-26-7-4-3-6-25(26)28/h3-4,6-11,14,17H,5,12-13,15-16,18-21H2,1-2H3
InChIKeyUYQDAGFYWCFGEI-UHFFFAOYSA-N
XLogP4.86
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
CID 132768515
4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
CID 132773833
4-[[4-[(2-fluorophenoxy)methyl]-4-methoxyazepan-1-yl]methyl]phenol
CID 132777670
1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132767617
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132768033
6-[(3-chlorophenoxy)methyl]-6-methoxy-4-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-oxazepane
CID 155992209
4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
CID 132779942
(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
CID 129459919
4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132772516
1-[2-(4-methoxyphenoxy)ethyl]-2-methylimidazole
CID 887351
1-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylimidazole
CID 82727722
5-[[(4S)-4-methoxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]-1H-indole
CID 129456503

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane?
The IUPAC name of 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane (CID 132767766) is 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane.
What is the SMILES notation for 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane?
The canonical SMILES for 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane is COC1(COc2ccccc2F)CCCN(Cc2ccc(OCCn3ccnc3C)cc2)CC1.
What is the InChIKey of 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane?
The InChIKey is UYQDAGFYWCFGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-22-29-14-17-31(22)18-19-33-24-10-8-23(9-11-24)20-30-15-5-12-27(32-2,13-16-30)21-34-26-7-4-3-6-25(26)28/h3-4,6-11,14,17H,5,12-13,15-16,18-21H2,1-2H3.
What are the key properties of 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane?
4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane has a molecular weight of 467.59 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane is sourced from PubChem (CID 132767766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).