2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide

C14H17F2N3O2 — CID 103586827

IUPAC2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide
SMILESCc1cc(F)c(NC(=O)C(=O)N2CCCNCC2)cc1F
InChIInChI=1S/C14H17F2N3O2/c1-9-7-11(16)12(8-10(9)15)18-13(20)14(21)19-5-2-3-17-4-6-19/h7-8,17H,2-6H2,1H3,(H,18,20)
InChIKeyBTLHBNQJUMEPLD-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.03
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide (PubChem CID 103586827) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide
PubChem CID103586827
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide
SMILESCc1cc(F)c(NC(=O)C(=O)N2CCCNCC2)cc1F
InChIInChI=1S/C14H17F2N3O2/c1-9-7-11(16)12(8-10(9)15)18-13(20)14(21)19-5-2-3-17-4-6-19/h7-8,17H,2-6H2,1H3,(H,18,20)
InChIKeyBTLHBNQJUMEPLD-UHFFFAOYSA-N
XLogP1.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.03
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-fluorophenyl)-2-oxoacetamide
CID 43327583
2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)acetamide
CID 103585983
2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 43327572
N-(2-chloro-4,6-difluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 83073423
N-(2,5-dichloro-4-methylphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 104727779
2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide
CID 43327555
N-(2,4-dimethylphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507375
N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 107614809
N-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 47109120
2-(1,4-diazepan-1-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 43327510
2-(4-hydroxypiperidin-1-yl)-2-oxo-N-(2,4,5-trifluorophenyl)acetamide
CID 111104905
N-(3,5-dichloro-4-methylphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 23555753

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide (CID 103586827) is 2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide is Cc1cc(F)c(NC(=O)C(=O)N2CCCNCC2)cc1F.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide?
The InChIKey is BTLHBNQJUMEPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-9-7-11(16)12(8-10(9)15)18-13(20)14(21)19-5-2-3-17-4-6-19/h7-8,17H,2-6H2,1H3,(H,18,20).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide has a molecular weight of 297.31 g/mol, XLogP of 1.03, 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-(2,5-difluoro-4-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 103586827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).