1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone

C27H36N2O4 — CID 132772864

IUPAC1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCC(c3ccccc3)CC2)CC(O)(COc2ccccc2)C1
InChIInChI=1S/C27H36N2O4/c1-22(30)29-17-16-28(19-27(32,20-29)21-33-25-10-6-3-7-11-25)18-26(31)14-12-24(13-15-26)23-8-4-2-5-9-23/h2-11,24,31-32H,12-21H2,1H3
InChIKeyHBHOUGZIGGSKBM-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.05
Rot. Bonds6

About 1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone

1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 132772864) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID132772864
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCC(c3ccccc3)CC2)CC(O)(COc2ccccc2)C1
InChIInChI=1S/C27H36N2O4/c1-22(30)29-17-16-28(19-27(32,20-29)21-33-25-10-6-3-7-11-25)18-26(31)14-12-24(13-15-26)23-8-4-2-5-9-23/h2-11,24,31-32H,12-21H2,1H3
InChIKeyHBHOUGZIGGSKBM-UHFFFAOYSA-N
XLogP3.05
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 132770566
1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone
CID 132767337
1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132768465
1-[6-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 132768055
1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 155983602
1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 155993040
1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid
CID 132771183
1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132768467
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
[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 132777180
1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 155994167

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone (CID 132772864) is 1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(CC2(O)CCC(c3ccccc3)CC2)CC(O)(COc2ccccc2)C1.
What is the InChIKey of 1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is HBHOUGZIGGSKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-22(30)29-17-16-28(19-27(32,20-29)21-33-25-10-6-3-7-11-25)18-26(31)14-12-24(13-15-26)23-8-4-2-5-9-23/h2-11,24,31-32H,12-21H2,1H3.
What are the key properties of 1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 452.60 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 132772864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).