1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one

C11H18N2O — CID 166162674

IUPAC1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one
SMILESO=C1CCCCCN1C1=CNCCC1
InChIInChI=1S/C11H18N2O/c14-11-6-2-1-3-8-13(11)10-5-4-7-12-9-10/h9,12H,1-8H2
InChIKeyYVTRDSDFCFUKAM-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.61
Rot. Bonds1

About 1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one

1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one (PubChem CID 166162674) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one
PubChem CID166162674
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one
SMILESO=C1CCCCCN1C1=CNCCC1
InChIInChI=1S/C11H18N2O/c14-11-6-2-1-3-8-13(11)10-5-4-7-12-9-10/h9,12H,1-8H2
InChIKeyYVTRDSDFCFUKAM-UHFFFAOYSA-N
XLogP1.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one?
The IUPAC name of 1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one (CID 166162674) is 1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one.
What is the SMILES notation for 1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one?
The canonical SMILES for 1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one is O=C1CCCCCN1C1=CNCCC1.
What is the InChIKey of 1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one?
The InChIKey is YVTRDSDFCFUKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c14-11-6-2-1-3-8-13(11)10-5-4-7-12-9-10/h9,12H,1-8H2.
What are the key properties of 1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one?
1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one has a molecular weight of 194.28 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydropyridin-5-yl)azepan-2-one is sourced from PubChem (CID 166162674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).