1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone

C12H19N3O2 — CID 124952993

IUPAC1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone
SMILESCC(=O)N1CCC[C@](O)(c2nccn2C)CC1
InChIInChI=1S/C12H19N3O2/c1-10(16)15-7-3-4-12(17,5-8-15)11-13-6-9-14(11)2/h6,9,17H,3-5,7-8H2,1-2H3/t12-/m1/s1
InChIKeyDSNWMEHEGGAQDN-GFCCVEGCSA-N
MW237.30 g/mol
LogP0.64
Rot. Bonds1

About 1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone

1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone (PubChem CID 124952993) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone
PubChem CID124952993
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone
SMILESCC(=O)N1CCC[C@](O)(c2nccn2C)CC1
InChIInChI=1S/C12H19N3O2/c1-10(16)15-7-3-4-12(17,5-8-15)11-13-6-9-14(11)2/h6,9,17H,3-5,7-8H2,1-2H3/t12-/m1/s1
InChIKeyDSNWMEHEGGAQDN-GFCCVEGCSA-N
XLogP0.64
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-hydroxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 123381953
N-cyclohexyl-4-hydroxy-4-(1-methylimidazol-2-yl)piperidine-1-carboxamide
CID 46958733
1-[3-methoxy-3-(1-methylimidazol-2-yl)azetidin-1-yl]ethanone
CID 147910968
trans-(1R,3S)-3-amino-1-(1-methylimidazol-2-yl)cyclohexan-1-ol
CID 154850428
6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol
CID 125495336
(1S,5S)-N-cyclohexyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98060172
4-(1-ethylimidazol-2-yl)-1-propylazepan-4-ol
CID 65077460
3-amino-1-(1-methylimidazol-2-yl)cyclopentan-1-ol
CID 80562885
4-(1-methylimidazol-2-yl)-1-(2-phenylpyrimidin-4-yl)piperidin-4-ol
CID 138008356
1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)piperidin-1-yl]ethanone
CID 23118279
azepan-1-yl-(1-methylimidazol-2-yl)methanone
CID 78994199
4-(1-methylimidazol-2-yl)-1-azabicyclo[3.2.1]octan-4-ol
CID 105365830

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone?
The IUPAC name of 1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone (CID 124952993) is 1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone is CC(=O)N1CCC[C@](O)(c2nccn2C)CC1.
What is the InChIKey of 1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone?
The InChIKey is DSNWMEHEGGAQDN-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-10(16)15-7-3-4-12(17,5-8-15)11-13-6-9-14(11)2/h6,9,17H,3-5,7-8H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone?
1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone has a molecular weight of 237.30 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone is sourced from PubChem (CID 124952993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).