1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one

C26H28N2O2 — CID 151387176

IUPAC1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one
SMILESCOc1ccc(-c2ccc(-c3ccccc3)c(CCN3CCCCCC3=O)n2)cc1
InChIInChI=1S/C26H28N2O2/c1-30-22-13-11-21(12-14-22)24-16-15-23(20-8-4-2-5-9-20)25(27-24)17-19-28-18-7-3-6-10-26(28)29/h2,4-5,8-9,11-16H,3,6-7,10,17-19H2,1H3
InChIKeyOTQXMOHTEUKOJQ-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.37
Rot. Bonds6

About 1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one

1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one (PubChem CID 151387176) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one
PubChem CID151387176
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one
SMILESCOc1ccc(-c2ccc(-c3ccccc3)c(CCN3CCCCCC3=O)n2)cc1
InChIInChI=1S/C26H28N2O2/c1-30-22-13-11-21(12-14-22)24-16-15-23(20-8-4-2-5-9-20)25(27-24)17-19-28-18-7-3-6-10-26(28)29/h2,4-5,8-9,11-16H,3,6-7,10,17-19H2,1H3
InChIKeyOTQXMOHTEUKOJQ-UHFFFAOYSA-N
XLogP5.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one (CID 151387176) is 1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one is COc1ccc(-c2ccc(-c3ccccc3)c(CCN3CCCCCC3=O)n2)cc1.
What is the InChIKey of 1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one?
The InChIKey is OTQXMOHTEUKOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-30-22-13-11-21(12-14-22)24-16-15-23(20-8-4-2-5-9-20)25(27-24)17-19-28-18-7-3-6-10-26(28)29/h2,4-5,8-9,11-16H,3,6-7,10,17-19H2,1H3.
What are the key properties of 1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one?
1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one has a molecular weight of 400.52 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one is sourced from PubChem (CID 151387176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).