1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

C27H33FN4O5 — CID 155992216

IUPAC1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2ccc(OCc3nccn3C)cc2)CC(O)(COc2ccc(F)cc2)C1
InChIInChI=1S/C27H33FN4O5/c1-30-12-11-29-25(30)16-36-23-7-3-21(4-8-23)15-31-13-14-32(26(33)17-35-2)19-27(34,18-31)20-37-24-9-5-22(28)6-10-24/h3-12,34H,13-20H2,1-2H3
InChIKeyWBWSTHVKHAJLBG-UHFFFAOYSA-N
MW512.58 g/mol
LogP2.24
Rot. Bonds10

About 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 155992216) has the molecular formula C27H33FN4O5 and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID155992216
Molecular FormulaC27H33FN4O5
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2ccc(OCc3nccn3C)cc2)CC(O)(COc2ccc(F)cc2)C1
InChIInChI=1S/C27H33FN4O5/c1-30-12-11-29-25(30)16-36-23-7-3-21(4-8-23)15-31-13-14-32(26(33)17-35-2)19-27(34,18-31)20-37-24-9-5-22(28)6-10-24/h3-12,34H,13-20H2,1-2H3
InChIKeyWBWSTHVKHAJLBG-UHFFFAOYSA-N
XLogP2.24
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

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
1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132780617
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-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132779656
1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132769429
1-[6-hydroxy-4-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132769397
2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 112843998
1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132780995
1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperidin-4-ol
CID 60523622
4-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperazin-1-yl]phenol
CID 86998725
1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one
CID 132781213
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132773849

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (CID 155992216) is 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(Cc2ccc(OCc3nccn3C)cc2)CC(O)(COc2ccc(F)cc2)C1.
What is the InChIKey of 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is WBWSTHVKHAJLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O5/c1-30-12-11-29-25(30)16-36-23-7-3-21(4-8-23)15-31-13-14-32(26(33)17-35-2)19-27(34,18-31)20-37-24-9-5-22(28)6-10-24/h3-12,34H,13-20H2,1-2H3.
What are the key properties of 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 512.58 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 155992216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).