2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide

C13H16FN3O2 — CID 43327583

IUPAC2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
SMILESO=C(Nc1ccccc1F)C(=O)N1CCCNCC1
InChIInChI=1S/C13H16FN3O2/c14-10-4-1-2-5-11(10)16-12(18)13(19)17-8-3-6-15-7-9-17/h1-2,4-5,15H,3,6-9H2,(H,16,18)
InChIKeyMSONEEDOJHTMHN-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.59
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide (PubChem CID 43327583) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
PubChem CID43327583
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
SMILESO=C(Nc1ccccc1F)C(=O)N1CCCNCC1
InChIInChI=1S/C13H16FN3O2/c14-10-4-1-2-5-11(10)16-12(18)13(19)17-8-3-6-15-7-9-17/h1-2,4-5,15H,3,6-9H2,(H,16,18)
InChIKeyMSONEEDOJHTMHN-UHFFFAOYSA-N
XLogP0.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 43327572
2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide
CID 103586827
N-(2-cyano-3-fluorophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 43580810
2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide
CID 43145106
N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 82292486
N-(2-chloro-4,6-difluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 83073423
2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide
CID 43327555
2-(4-benzylpiperazin-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 44902185
4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide
CID 119418280
2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide
CID 66356093
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
N-(2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 111798569

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide (CID 43327583) is 2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide is O=C(Nc1ccccc1F)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide?
The InChIKey is MSONEEDOJHTMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c14-10-4-1-2-5-11(10)16-12(18)13(19)17-8-3-6-15-7-9-17/h1-2,4-5,15H,3,6-9H2,(H,16,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide has a molecular weight of 265.29 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide is sourced from PubChem (CID 43327583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).