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

C9H15F2N3O2 — CID 115408222

IUPAC2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide
SMILESO=C(NCC(F)F)C(=O)N1CCCNCC1
InChIInChI=1S/C9H15F2N3O2/c10-7(11)6-13-8(15)9(16)14-4-1-2-12-3-5-14/h7,12H,1-6H2,(H,13,15)
InChIKeyWKRFLSHKPLJFGD-UHFFFAOYSA-N
MW235.23 g/mol
LogP-0.81
Rot. Bonds2

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

2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide (PubChem CID 115408222) has the molecular formula C9H15F2N3O2 and a molecular weight of 235.23 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide
PubChem CID115408222
Molecular FormulaC9H15F2N3O2
Molecular Weight235.23 g/mol
Exact Mass235.11
IUPAC Name2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide
SMILESO=C(NCC(F)F)C(=O)N1CCCNCC1
InChIInChI=1S/C9H15F2N3O2/c10-7(11)6-13-8(15)9(16)14-4-1-2-12-3-5-14/h7,12H,1-6H2,(H,13,15)
InChIKeyWKRFLSHKPLJFGD-UHFFFAOYSA-N
XLogP-0.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 5-0.81
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

N-(2-methylpropyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507132
N-butan-2-yl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43145054
2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)-2-oxoacetamide
CID 107817508
2-(1,4-diazepan-1-yl)-N-(2-methyl-2-methylsulfanylpropyl)-2-oxoacetamide
CID 113479277
N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide
CID 104764412
2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide
CID 43145106
2-(1,4-diazepan-1-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 43145090
N-(2-cyclohexyloxyethyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 63832479
2-(1,4-diazepan-1-yl)-N-[(3-methylcyclopentyl)methyl]-2-oxoacetamide
CID 107414743
N-[(2-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43327502
2-(1,4-diazepan-1-yl)-N-hexan-3-yl-2-oxoacetamide
CID 55037919

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide (CID 115408222) is 2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide is O=C(NCC(F)F)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide?
The InChIKey is WKRFLSHKPLJFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O2/c10-7(11)6-13-8(15)9(16)14-4-1-2-12-3-5-14/h7,12H,1-6H2,(H,13,15).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-(2,2-difluoroethyl)-2-oxoacetamide has a molecular weight of 235.23 g/mol, XLogP of -0.81, 2 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-(2,2-difluoroethyl)-2-oxoacetamide is sourced from PubChem (CID 115408222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).