1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

C21H26N2O2 — CID 94149813

IUPAC1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)Cc2ccc(C)nc2)cc1
InChIInChI=1S/C21H26N2O2/c1-16-7-8-17(15-22-16)14-21(24)23-13-5-3-4-6-20(23)18-9-11-19(25-2)12-10-18/h7-12,15,20H,3-6,13-14H2,1-2H3/t20-/m1/s1
InChIKeyRLPLTBALCIUCTG-HXUWFJFHSA-N
MW338.45 g/mol
LogP4.09
Rot. Bonds4

About 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (PubChem CID 94149813) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
PubChem CID94149813
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)Cc2ccc(C)nc2)cc1
InChIInChI=1S/C21H26N2O2/c1-16-7-8-17(15-22-16)14-21(24)23-13-5-3-4-6-20(23)18-9-11-19(25-2)12-10-18/h7-12,15,20H,3-6,13-14H2,1-2H3/t20-/m1/s1
InChIKeyRLPLTBALCIUCTG-HXUWFJFHSA-N
XLogP4.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125145404
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95371203
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56825079
2-(4-methoxyphenyl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569574
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
1-[(2R)-2-(1H-indol-2-yl)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95616938
1-[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95736080

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (CID 94149813) is 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is COc1ccc([C@H]2CCCCCN2C(=O)Cc2ccc(C)nc2)cc1.
What is the InChIKey of 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The InChIKey is RLPLTBALCIUCTG-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16-7-8-17(15-22-16)14-21(24)23-13-5-3-4-6-20(23)18-9-11-19(25-2)12-10-18/h7-12,15,20H,3-6,13-14H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone has a molecular weight of 338.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 94149813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).