1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione

C13H16N2O2 — CID 101170129

IUPAC1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCCCC1)c1ccncc1
InChIInChI=1S/C13H16N2O2/c16-12(11-5-7-14-8-6-11)13(17)15-9-3-1-2-4-10-15/h5-8H,1-4,9-10H2
InChIKeyDXEPPMUMDLWMIA-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.67
Rot. Bonds2

About 1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione

1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione (PubChem CID 101170129) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione
PubChem CID101170129
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCCCC1)c1ccncc1
InChIInChI=1S/C13H16N2O2/c16-12(11-5-7-14-8-6-11)13(17)15-9-3-1-2-4-10-15/h5-8H,1-4,9-10H2
InChIKeyDXEPPMUMDLWMIA-UHFFFAOYSA-N
XLogP1.67
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 31868528
1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol
CID 139194610
N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide
CID 1280738
1-(3,4-dimethylphenyl)-2-piperidin-1-ylethane-1,2-dione
CID 82118303
1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione
CID 101170127
N-[4-(azepane-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 17199064
N-(pyridin-4-ylmethyl)azepane-1-carboxamide
CID 110706356
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
1-(azepan-1-yl)-2-thiophen-2-ylethane-1,2-dione
CID 82116951
1-naphthalen-2-yl-2-pyrrolidin-1-ylethane-1,2-dione
CID 122383489
N-(2-pyridin-4-ylethyl)piperidine-1-carboxamide
CID 113258758
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]pyridine-4-carboxamide
CID 110347461

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione?
The IUPAC name of 1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione (CID 101170129) is 1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione.
What is the SMILES notation for 1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione?
The canonical SMILES for 1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione is O=C(C(=O)N1CCCCCC1)c1ccncc1.
What is the InChIKey of 1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione?
The InChIKey is DXEPPMUMDLWMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-12(11-5-7-14-8-6-11)13(17)15-9-3-1-2-4-10-15/h5-8H,1-4,9-10H2.
What are the key properties of 1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione?
1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione has a molecular weight of 232.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione is sourced from PubChem (CID 101170129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).