6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile

C13H16N4O — CID 64594721

IUPAC6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
SMILESCC(=O)N1CCCN(c2cccc(C#N)n2)CC1
InChIInChI=1S/C13H16N4O/c1-11(18)16-6-3-7-17(9-8-16)13-5-2-4-12(10-14)15-13/h2,4-5H,3,6-9H2,1H3
InChIKeyFBVDUDNYGMPJED-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.01
Rot. Bonds1

About 6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile

6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile (PubChem CID 64594721) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
PubChem CID64594721
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
SMILESCC(=O)N1CCCN(c2cccc(C#N)n2)CC1
InChIInChI=1S/C13H16N4O/c1-11(18)16-6-3-7-17(9-8-16)13-5-2-4-12(10-14)15-13/h2,4-5H,3,6-9H2,1H3
InChIKeyFBVDUDNYGMPJED-UHFFFAOYSA-N
XLogP1.01
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55002941
6-(4-acetyl-1,4-diazepan-1-yl)-3-aminopyridine-2-carbonitrile
CID 103468030
1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 80900082
2-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]acetic acid
CID 64590131
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 122132156
5-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122054893
6-(4-methyl-3-oxopiperazin-1-yl)pyridine-2-carbonitrile
CID 64681399
6-[4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 72855974
2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
CID 55023991
1-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]-3-cyclohexylurea
CID 133392231
N-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]cyclobutanecarboxamide
CID 163357560

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile?
The IUPAC name of 6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile (CID 64594721) is 6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile?
The canonical SMILES for 6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile is CC(=O)N1CCCN(c2cccc(C#N)n2)CC1.
What is the InChIKey of 6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile?
The InChIKey is FBVDUDNYGMPJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-11(18)16-6-3-7-17(9-8-16)13-5-2-4-12(10-14)15-13/h2,4-5H,3,6-9H2,1H3.
What are the key properties of 6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile?
6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile has a molecular weight of 244.30 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 64594721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).