3-(pyridin-2-ylmethylamino)azepan-2-one

C12H17N3O — CID 43199271

IUPAC3-(pyridin-2-ylmethylamino)azepan-2-one
SMILESO=C1NCCCCC1NCc1ccccn1
InChIInChI=1S/C12H17N3O/c16-12-11(6-2-4-8-14-12)15-9-10-5-1-3-7-13-10/h1,3,5,7,11,15H,2,4,6,8-9H2,(H,14,16)
InChIKeyYRJHWZLYIIFTGK-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.84
Rot. Bonds3

About 3-(pyridin-2-ylmethylamino)azepan-2-one

3-(pyridin-2-ylmethylamino)azepan-2-one (PubChem CID 43199271) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethylamino)azepan-2-one.

Molecular Properties

Compound Name3-(pyridin-2-ylmethylamino)azepan-2-one
PubChem CID43199271
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-(pyridin-2-ylmethylamino)azepan-2-one
SMILESO=C1NCCCCC1NCc1ccccn1
InChIInChI=1S/C12H17N3O/c16-12-11(6-2-4-8-14-12)15-9-10-5-1-3-7-13-10/h1,3,5,7,11,15H,2,4,6,8-9H2,(H,14,16)
InChIKeyYRJHWZLYIIFTGK-UHFFFAOYSA-N
XLogP0.84
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethylamino)azepan-2-one?
The IUPAC name of 3-(pyridin-2-ylmethylamino)azepan-2-one (CID 43199271) is 3-(pyridin-2-ylmethylamino)azepan-2-one.
What is the SMILES notation for 3-(pyridin-2-ylmethylamino)azepan-2-one?
The canonical SMILES for 3-(pyridin-2-ylmethylamino)azepan-2-one is O=C1NCCCCC1NCc1ccccn1.
What is the InChIKey of 3-(pyridin-2-ylmethylamino)azepan-2-one?
The InChIKey is YRJHWZLYIIFTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c16-12-11(6-2-4-8-14-12)15-9-10-5-1-3-7-13-10/h1,3,5,7,11,15H,2,4,6,8-9H2,(H,14,16).
What are the key properties of 3-(pyridin-2-ylmethylamino)azepan-2-one?
3-(pyridin-2-ylmethylamino)azepan-2-one has a molecular weight of 219.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylmethylamino)azepan-2-one is sourced from PubChem (CID 43199271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).