4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol

C26H32FN3O4 — CID 132779942

IUPAC4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
SMILESCOc1cc(CN2CCCC(O)(COc3ccccc3F)CC2)ccc1OCCn1ccnc1
InChIInChI=1S/C26H32FN3O4/c1-32-25-17-21(7-8-24(25)33-16-15-30-14-11-28-20-30)18-29-12-4-9-26(31,10-13-29)19-34-23-6-3-2-5-22(23)27/h2-3,5-8,11,14,17,20,31H,4,9-10,12-13,15-16,18-19H2,1H3
InChIKeyGJQNLWZECNNVKG-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.91
Rot. Bonds10

About 4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol

4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol (PubChem CID 132779942) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
PubChem CID132779942
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
SMILESCOc1cc(CN2CCCC(O)(COc3ccccc3F)CC2)ccc1OCCn1ccnc1
InChIInChI=1S/C26H32FN3O4/c1-32-25-17-21(7-8-24(25)33-16-15-30-14-11-28-20-30)18-29-12-4-9-26(31,10-13-29)19-34-23-6-3-2-5-22(23)27/h2-3,5-8,11,14,17,20,31H,4,9-10,12-13,15-16,18-19H2,1H3
InChIKeyGJQNLWZECNNVKG-UHFFFAOYSA-N
XLogP3.91
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol with MolForge

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Related Compounds

4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132772516
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol
CID 132780746
1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132766922
4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
CID 132768515
(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
CID 129459919
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132780891
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132768414
6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol
CID 132780351
1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132768088
3-(hydroxymethyl)-1-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]piperidin-3-ol
CID 70739274
(3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol
CID 155994151
1-[(4-butan-2-yloxy-3-methoxyphenyl)methyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
CID 46992021

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol?
The IUPAC name of 4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol (CID 132779942) is 4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol.
What is the SMILES notation for 4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol?
The canonical SMILES for 4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol is COc1cc(CN2CCCC(O)(COc3ccccc3F)CC2)ccc1OCCn1ccnc1.
What is the InChIKey of 4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol?
The InChIKey is GJQNLWZECNNVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-32-25-17-21(7-8-24(25)33-16-15-30-14-11-28-20-30)18-29-12-4-9-26(31,10-13-29)19-34-23-6-3-2-5-22(23)27/h2-3,5-8,11,14,17,20,31H,4,9-10,12-13,15-16,18-19H2,1H3.
What are the key properties of 4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol?
4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol has a molecular weight of 469.56 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol is sourced from PubChem (CID 132779942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).