N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide

C13H14BrClFN3O2 — CID 107614809

IUPACN-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
SMILESO=C(Nc1c(Cl)cc(F)cc1Br)C(=O)N1CCCNCC1
InChIInChI=1S/C13H14BrClFN3O2/c14-9-6-8(16)7-10(15)11(9)18-12(20)13(21)19-4-1-2-17-3-5-19/h6-7,17H,1-5H2,(H,18,20)
InChIKeyGCBWLHTWSXEOJW-UHFFFAOYSA-N
MW378.63 g/mol
LogP2.00
Rot. Bonds1

About N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide

N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide (PubChem CID 107614809) has the molecular formula C13H14BrClFN3O2 and a molecular weight of 378.63 g/mol. Its IUPAC name is N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
PubChem CID107614809
Molecular FormulaC13H14BrClFN3O2
Molecular Weight378.63 g/mol
Exact Mass376.99
IUPAC NameN-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
SMILESO=C(Nc1c(Cl)cc(F)cc1Br)C(=O)N1CCCNCC1
InChIInChI=1S/C13H14BrClFN3O2/c14-9-6-8(16)7-10(15)11(9)18-12(20)13(21)19-4-1-2-17-3-5-19/h6-7,17H,1-5H2,(H,18,20)
InChIKeyGCBWLHTWSXEOJW-UHFFFAOYSA-N
XLogP2.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.63
LogP ≤ 52.00
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-chloro-4,6-difluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 83073423
N-(2-bromo-6-chloro-4-fluorophenyl)azepane-1-carboxamide
CID 103578333
N-(2-bromo-6-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 107611969
N-(4-bromo-3-chlorophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 107614812
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)-2-oxoacetamide
CID 103586827
N-(2-bromo-6-chloro-4-fluorophenyl)azetidine-3-carboxamide
CID 107611945
2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide
CID 43327555
N-(2,5-dibromophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 61468238
2-(1,4-diazepan-1-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 43327510
N-(3,5-dichloro-4-methylphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 23555753
2-(1,4-diazepan-1-yl)-2-oxo-N-thiophen-3-ylacetamide
CID 66356093

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide?
The IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide (CID 107614809) is N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide?
The canonical SMILES for N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide is O=C(Nc1c(Cl)cc(F)cc1Br)C(=O)N1CCCNCC1.
What is the InChIKey of N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide?
The InChIKey is GCBWLHTWSXEOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFN3O2/c14-9-6-8(16)7-10(15)11(9)18-12(20)13(21)19-4-1-2-17-3-5-19/h6-7,17H,1-5H2,(H,18,20).
What are the key properties of N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide?
N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide has a molecular weight of 378.63 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide is sourced from PubChem (CID 107614809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).