1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one

C15H21N3O2 — CID 84550235

IUPAC1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C15H21N3O2/c1-2-5-14(19)17-8-4-9-18(11-10-17)15(20)13-6-3-7-16-12-13/h3,6-7,12H,2,4-5,8-11H2,1H3
InChIKeyUWXQJADEHMMWRC-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.56
Rot. Bonds3

About 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one

1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 84550235) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID84550235
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C15H21N3O2/c1-2-5-14(19)17-8-4-9-18(11-10-17)15(20)13-6-3-7-16-12-13/h3,6-7,12H,2,4-5,8-11H2,1H3
InChIKeyUWXQJADEHMMWRC-UHFFFAOYSA-N
XLogP1.56
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808477
2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108543457
2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798857
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798609
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
3-(4-chlorophenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 110422121
N-ethyl-N-propan-2-yl-4-(pyridine-3-carbonyl)piperazine-1-carboxamide
CID 75507541
1-(4-methylpiperazin-1-yl)-3-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
CID 25297126
1-(4-methylpiperazin-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
CID 45210346
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one (CID 84550235) is 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is UWXQJADEHMMWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-2-5-14(19)17-8-4-9-18(11-10-17)15(20)13-6-3-7-16-12-13/h3,6-7,12H,2,4-5,8-11H2,1H3.
What are the key properties of 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 275.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 84550235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).