4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol

C27H34FN3O5 — CID 132768569

IUPAC4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCCc1nccn1CCOc1ccc(CN2CCOCC(O)(COc3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C27H34FN3O5/c1-3-26-29-10-11-31(26)13-15-35-24-9-4-21(16-25(24)33-2)17-30-12-14-34-19-27(32,18-30)20-36-23-7-5-22(28)6-8-23/h4-11,16,32H,3,12-15,17-20H2,1-2H3
InChIKeyJFFBEOANRYPPRA-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.31
Rot. Bonds11

About 4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol

4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol (PubChem CID 132768569) has the molecular formula C27H34FN3O5 and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
PubChem CID132768569
Molecular FormulaC27H34FN3O5
Molecular Weight499.58 g/mol
Exact Mass499.25
IUPAC Name4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCCc1nccn1CCOc1ccc(CN2CCOCC(O)(COc3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C27H34FN3O5/c1-3-26-29-10-11-31(26)13-15-35-24-9-4-21(16-25(24)33-2)17-30-12-14-34-19-27(32,18-30)20-36-23-7-5-22(28)6-8-23/h4-11,16,32H,3,12-15,17-20H2,1-2H3
InChIKeyJFFBEOANRYPPRA-UHFFFAOYSA-N
XLogP3.31
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768790
1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132769526
4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132769253
4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768450
6-[(4-fluorophenoxy)methyl]-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768580
6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768572
6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol
CID 132780351
1-[4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]ethanone
CID 132769379
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
6-[(4-fluorophenoxy)methyl]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773107
1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-fluorophenoxy)methyl]piperidin-4-ol
CID 129454035
6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132779656

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol (CID 132768569) is 4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol is CCc1nccn1CCOc1ccc(CN2CCOCC(O)(COc3ccc(F)cc3)C2)cc1OC.
What is the InChIKey of 4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol?
The InChIKey is JFFBEOANRYPPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O5/c1-3-26-29-10-11-31(26)13-15-35-24-9-4-21(16-25(24)33-2)17-30-12-14-34-19-27(32,18-30)20-36-23-7-5-22(28)6-8-23/h4-11,16,32H,3,12-15,17-20H2,1-2H3.
What are the key properties of 4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol?
4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol has a molecular weight of 499.58 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132768569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).