1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one

C14H21N3O2 — CID 82030508

IUPAC1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one
SMILESCCC(C(=O)N1CCCNCC1)n1ccc(=O)cc1
InChIInChI=1S/C14H21N3O2/c1-2-13(16-9-4-12(18)5-10-16)14(19)17-8-3-6-15-7-11-17/h4-5,9-10,13,15H,2-3,6-8,11H2,1H3
InChIKeyXKXZPFUVAIXOJJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.62
Rot. Bonds3

About 1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one

1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one (PubChem CID 82030508) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one.

Molecular Properties

Compound Name1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one
PubChem CID82030508
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one
SMILESCCC(C(=O)N1CCCNCC1)n1ccc(=O)cc1
InChIInChI=1S/C14H21N3O2/c1-2-13(16-9-4-12(18)5-10-16)14(19)17-8-3-6-15-7-11-17/h4-5,9-10,13,15H,2-3,6-8,11H2,1H3
InChIKeyXKXZPFUVAIXOJJ-UHFFFAOYSA-N
XLogP0.62
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-imidazol-1-yl-1-piperazin-1-ylbutan-1-one
CID 82509472
5-methyl-1-(1-oxo-1-piperazin-1-ylbutan-2-yl)pyridin-2-one
CID 82031720
1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride
CID 119414979
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
2-(1,4-diazepan-1-yl)butanoic acid
CID 60992815
1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride
CID 119418324
2-(5-methyltriazol-1-yl)-1-piperazin-1-ylbutan-1-one
CID 82510917
2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one
CID 119418410
1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)butan-1-one
CID 82509579
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831
1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one
CID 119415239
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 78985520

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one?
The IUPAC name of 1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one (CID 82030508) is 1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one.
What is the SMILES notation for 1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one?
The canonical SMILES for 1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one is CCC(C(=O)N1CCCNCC1)n1ccc(=O)cc1.
What is the InChIKey of 1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one?
The InChIKey is XKXZPFUVAIXOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-13(16-9-4-12(18)5-10-16)14(19)17-8-3-6-15-7-11-17/h4-5,9-10,13,15H,2-3,6-8,11H2,1H3.
What are the key properties of 1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one?
1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one has a molecular weight of 263.34 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,4-diazepan-1-yl)-1-oxobutan-2-yl]pyridin-4-one is sourced from PubChem (CID 82030508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).