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

C25H30FN3O3 — CID 132772516

IUPAC4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol
SMILESOC1(COc2ccccc2F)CCCN(Cc2cccc(OCCn3ccnc3)c2)CC1
InChIInChI=1S/C25H30FN3O3/c26-23-7-1-2-8-24(23)32-19-25(30)9-4-12-28(13-10-25)18-21-5-3-6-22(17-21)31-16-15-29-14-11-27-20-29/h1-3,5-8,11,14,17,20,30H,4,9-10,12-13,15-16,18-19H2
InChIKeyOWIWONQJOZOAKE-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.90
Rot. Bonds9

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

4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol (PubChem CID 132772516) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol
PubChem CID132772516
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol
SMILESOC1(COc2ccccc2F)CCCN(Cc2cccc(OCCn3ccnc3)c2)CC1
InChIInChI=1S/C25H30FN3O3/c26-23-7-1-2-8-24(23)32-19-25(30)9-4-12-28(13-10-25)18-21-5-3-6-22(17-21)31-16-15-29-14-11-27-20-29/h1-3,5-8,11,14,17,20,30H,4,9-10,12-13,15-16,18-19H2
InChIKeyOWIWONQJOZOAKE-UHFFFAOYSA-N
XLogP3.90
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
CID 132779942
1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132766922
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol
CID 132780746
4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine
CID 129453505
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132767721
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132773849
1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-fluorophenoxy)methyl]piperidin-4-ol
CID 129454035
4-[(4-methylphenoxy)methyl]-1-[[3-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132767629
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 155993036
9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 138386062
1-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3-(phenoxymethyl)piperidin-3-ol
CID 132766921
3-(hydroxymethyl)-1-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]piperidin-3-ol
CID 70739274

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol?
The IUPAC name of 4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol (CID 132772516) is 4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol.
What is the SMILES notation for 4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol?
The canonical SMILES for 4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol is OC1(COc2ccccc2F)CCCN(Cc2cccc(OCCn3ccnc3)c2)CC1.
What is the InChIKey of 4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol?
The InChIKey is OWIWONQJOZOAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c26-23-7-1-2-8-24(23)32-19-25(30)9-4-12-28(13-10-25)18-21-5-3-6-22(17-21)31-16-15-29-14-11-27-20-29/h1-3,5-8,11,14,17,20,30H,4,9-10,12-13,15-16,18-19H2.
What are the key properties of 4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol?
4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol has a molecular weight of 439.53 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol is sourced from PubChem (CID 132772516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).