6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one

C14H21N3O — CID 81312437

IUPAC6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one
SMILESCCN1C(=O)CCCC(N)C1c1ccc(C)cn1
InChIInChI=1S/C14H21N3O/c1-3-17-13(18)6-4-5-11(15)14(17)12-8-7-10(2)9-16-12/h7-9,11,14H,3-6,15H2,1-2H3
InChIKeyLYQBRMPHIJSZDS-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.79
Rot. Bonds2

About 6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one

6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one (PubChem CID 81312437) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one.

Molecular Properties

Compound Name6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one
PubChem CID81312437
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one
SMILESCCN1C(=O)CCCC(N)C1c1ccc(C)cn1
InChIInChI=1S/C14H21N3O/c1-3-17-13(18)6-4-5-11(15)14(17)12-8-7-10(2)9-16-12/h7-9,11,14H,3-6,15H2,1-2H3
InChIKeyLYQBRMPHIJSZDS-UHFFFAOYSA-N
XLogP1.79
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one?
The IUPAC name of 6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one (CID 81312437) is 6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one.
What is the SMILES notation for 6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one?
The canonical SMILES for 6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one is CCN1C(=O)CCCC(N)C1c1ccc(C)cn1.
What is the InChIKey of 6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one?
The InChIKey is LYQBRMPHIJSZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-17-13(18)6-4-5-11(15)14(17)12-8-7-10(2)9-16-12/h7-9,11,14H,3-6,15H2,1-2H3.
What are the key properties of 6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one?
6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one has a molecular weight of 247.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-ethyl-7-(5-methyl-2-pyridinyl)azepan-2-one is sourced from PubChem (CID 81312437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).