2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide

C12H17FN4O — CID 116813264

IUPAC2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1cccc(F)n1
InChIInChI=1S/C12H17FN4O/c13-10-3-1-4-11(15-10)16-12(18)9-17-7-2-5-14-6-8-17/h1,3-4,14H,2,5-9H2,(H,15,16,18)
InChIKeyBFTJXUVAGAXMLC-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.45
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide

2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide (PubChem CID 116813264) has the molecular formula C12H17FN4O and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide
PubChem CID116813264
Molecular FormulaC12H17FN4O
Molecular Weight252.29 g/mol
Exact Mass252.14
IUPAC Name2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1cccc(F)n1
InChIInChI=1S/C12H17FN4O/c13-10-3-1-4-11(15-10)16-12(18)9-17-7-2-5-14-6-8-17/h1,3-4,14H,2,5-9H2,(H,15,16,18)
InChIKeyBFTJXUVAGAXMLC-UHFFFAOYSA-N
XLogP0.45
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide 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-(1,4-diazepan-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 43162514
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide
CID 119906440
N-(6-fluoro-2-pyridinyl)-2-piperidin-3-ylacetamide
CID 116813334
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838706
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439
2-(1,4-diazepan-1-yl)-N-[3-(hydroxymethyl)phenyl]acetamide
CID 62838993
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzamide
CID 62839609
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 119906204
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
CID 54773502
N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 18070461
N-[4-(carbamoylamino)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62838478

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide (CID 116813264) is 2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide is O=C(CN1CCCNCC1)Nc1cccc(F)n1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide?
The InChIKey is BFTJXUVAGAXMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O/c13-10-3-1-4-11(15-10)16-12(18)9-17-7-2-5-14-6-8-17/h1,3-4,14H,2,5-9H2,(H,15,16,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide?
2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide has a molecular weight of 252.29 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(6-fluoro-2-pyridinyl)acetamide is sourced from PubChem (CID 116813264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).