1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone

C12H16FN3O — CID 55002941

IUPAC1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cccc(F)n2)CC1
InChIInChI=1S/C12H16FN3O/c1-10(17)15-6-3-7-16(9-8-15)12-5-2-4-11(13)14-12/h2,4-5H,3,6-9H2,1H3
InChIKeyVJSXIFNTILDCIL-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.28
Rot. Bonds1

About 1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone

1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 55002941) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
PubChem CID55002941
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cccc(F)n2)CC1
InChIInChI=1S/C12H16FN3O/c1-10(17)15-6-3-7-16(9-8-15)12-5-2-4-11(13)14-12/h2,4-5H,3,6-9H2,1H3
InChIKeyVJSXIFNTILDCIL-UHFFFAOYSA-N
XLogP1.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone 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

6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 64594721
1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 80900082
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
1-[4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 171335167
2-(4-fluorophenyl)-1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone
CID 55987649
[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95242996
4-(6-fluoro-2-pyridinyl)-1,4-thiazepane 1-oxide
CID 130644916
1-(6-fluoro-2-pyridinyl)-4-methylazepan-4-ol
CID 107405831
1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 80821422
2-methyl-1-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-one
CID 133482860
1-ethyl-4-(6-fluoro-2-pyridinyl)piperazine
CID 61230129
6-(4-acetyl-1,4-diazepan-1-yl)-3-aminopyridine-2-carbonitrile
CID 103468030

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone (CID 55002941) is 1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cccc(F)n2)CC1.
What is the InChIKey of 1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is VJSXIFNTILDCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-10(17)15-6-3-7-16(9-8-15)12-5-2-4-11(13)14-12/h2,4-5H,3,6-9H2,1H3.
What are the key properties of 1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 237.28 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55002941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).