1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C17H22N4O2 — CID 99876812

IUPAC1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc([C@H]2CCCCN(C(=O)Cn3cncn3)C2)cc1
InChIInChI=1S/C17H22N4O2/c1-23-16-7-5-14(6-8-16)15-4-2-3-9-20(10-15)17(22)11-21-13-18-12-19-21/h5-8,12-13,15H,2-4,9-11H2,1H3/t15-/m0/s1
InChIKeyIALQBMCKCIFYSO-HNNXBMFYSA-N
MW314.39 g/mol
LogP2.08
Rot. Bonds4

About 1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 99876812) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID99876812
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc([C@H]2CCCCN(C(=O)Cn3cncn3)C2)cc1
InChIInChI=1S/C17H22N4O2/c1-23-16-7-5-14(6-8-16)15-4-2-3-9-20(10-15)17(22)11-21-13-18-12-19-21/h5-8,12-13,15H,2-4,9-11H2,1H3/t15-/m0/s1
InChIKeyIALQBMCKCIFYSO-HNNXBMFYSA-N
XLogP2.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 99876812) is 1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is COc1ccc([C@H]2CCCCN(C(=O)Cn3cncn3)C2)cc1.
What is the InChIKey of 1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is IALQBMCKCIFYSO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-23-16-7-5-14(6-8-16)15-4-2-3-9-20(10-15)17(22)11-21-13-18-12-19-21/h5-8,12-13,15H,2-4,9-11H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 314.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 99876812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).