1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one

C27H36N4O5 — CID 129454223

IUPAC1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one
SMILESCC(=O)N1CCN(Cc2ccc(OCCN3CCNC3=O)cc2)C[C@](O)(COc2ccc(C)cc2)C1
InChIInChI=1S/C27H36N4O5/c1-21-3-7-25(8-4-21)36-20-27(34)18-29(13-14-31(19-27)22(2)32)17-23-5-9-24(10-6-23)35-16-15-30-12-11-28-26(30)33/h3-10,34H,11-20H2,1-2H3,(H,28,33)/t27-/m1/s1
InChIKeyDEISSKUZTBQNQT-HHHXNRCGSA-N
MW496.61 g/mol
LogP1.87
Rot. Bonds9

About 1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one

1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one (PubChem CID 129454223) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one
PubChem CID129454223
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one
SMILESCC(=O)N1CCN(Cc2ccc(OCCN3CCNC3=O)cc2)C[C@](O)(COc2ccc(C)cc2)C1
InChIInChI=1S/C27H36N4O5/c1-21-3-7-25(8-4-21)36-20-27(34)18-29(13-14-31(19-27)22(2)32)17-23-5-9-24(10-6-23)35-16-15-30-12-11-28-26(30)33/h3-10,34H,11-20H2,1-2H3,(H,28,33)/t27-/m1/s1
InChIKeyDEISSKUZTBQNQT-HHHXNRCGSA-N
XLogP1.87
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one with MolForge

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Related Compounds

1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 155993040
1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132768467
1-[6-hydroxy-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]ethanone
CID 132769240
1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 132768055
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-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132769283
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-[5-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132774368
1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132774367
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
6-[(4-fluorophenoxy)methyl]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773107
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one (CID 129454223) is 1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one is CC(=O)N1CCN(Cc2ccc(OCCN3CCNC3=O)cc2)C[C@](O)(COc2ccc(C)cc2)C1.
What is the InChIKey of 1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one?
The InChIKey is DEISSKUZTBQNQT-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-21-3-7-25(8-4-21)36-20-27(34)18-29(13-14-31(19-27)22(2)32)17-23-5-9-24(10-6-23)35-16-15-30-12-11-28-26(30)33/h3-10,34H,11-20H2,1-2H3,(H,28,33)/t27-/m1/s1.
What are the key properties of 1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one?
1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one has a molecular weight of 496.61 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one is sourced from PubChem (CID 129454223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).