1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone

C20H28N4O3 — CID 125026215

IUPAC1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(C)C[C@@](O)(Cn3ccnc3C)C2)cc1
InChIInChI=1S/C20H28N4O3/c1-16-21-8-9-23(16)14-20(26)13-22(2)10-11-24(15-20)19(25)12-17-4-6-18(27-3)7-5-17/h4-9,26H,10-15H2,1-3H3/t20-/m1/s1
InChIKeyZSBAICIMPMRVRY-HXUWFJFHSA-N
MW372.47 g/mol
LogP0.95
Rot. Bonds5

About 1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone

1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 125026215) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID125026215
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(C)C[C@@](O)(Cn3ccnc3C)C2)cc1
InChIInChI=1S/C20H28N4O3/c1-16-21-8-9-23(16)14-20(26)13-22(2)10-11-24(15-20)19(25)12-17-4-6-18(27-3)7-5-17/h4-9,26H,10-15H2,1-3H3/t20-/m1/s1
InChIKeyZSBAICIMPMRVRY-HXUWFJFHSA-N
XLogP0.95
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 129453447
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110151304
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
2-(4-methoxyphenyl)-1-(4-pentylpiperazin-1-yl)ethanone
CID 113075099
2-(4-methoxyphenyl)-1-[4-[6-(2-methylimidazol-1-yl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95838767
7-acetyl-10-[2-(4-methoxyphenyl)acetyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 134070062
2-(4-methoxyphenyl)-1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 96573896
1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 80660719
2-(4-methoxyphenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 42023151
3-methoxy-1-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 108534028
2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 24823972

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone (CID 125026215) is 1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(C)C[C@@](O)(Cn3ccnc3C)C2)cc1.
What is the InChIKey of 1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is ZSBAICIMPMRVRY-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-16-21-8-9-23(16)14-20(26)13-22(2)10-11-24(15-20)19(25)12-17-4-6-18(27-3)7-5-17/h4-9,26H,10-15H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 372.47 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 125026215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).