1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione

C12H12BrFN2O2 — CID 107594341

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione
SMILESCc1cc(F)c(Br)cc1N1CCC(=O)NCC1=O
InChIInChI=1S/C12H12BrFN2O2/c1-7-4-9(14)8(13)5-10(7)16-3-2-11(17)15-6-12(16)18/h4-5H,2-3,6H2,1H3,(H,15,17)
InChIKeyUVTJYYGKDSUXLW-UHFFFAOYSA-N
MW315.14 g/mol
LogP1.75
Rot. Bonds1

About 1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione

1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 107594341) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione
PubChem CID107594341
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione
SMILESCc1cc(F)c(Br)cc1N1CCC(=O)NCC1=O
InChIInChI=1S/C12H12BrFN2O2/c1-7-4-9(14)8(13)5-10(7)16-3-2-11(17)15-6-12(16)18/h4-5H,2-3,6H2,1H3,(H,15,17)
InChIKeyUVTJYYGKDSUXLW-UHFFFAOYSA-N
XLogP1.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-4-fluoro-2-methylphenyl)piperidin-2-one
CID 107592762
1-(5-bromo-4-fluoro-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 107594340
1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione
CID 64962058
1-(2-bromo-5-methylphenyl)-1,4-diazepane-2,5-dione
CID 82759106
1-(5-bromo-4-fluoro-2-methylphenyl)-1,3-diazinan-2-one
CID 107590497
1-(5-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione
CID 114252939
1-(2-bromophenyl)-1,4-diazepane-2,5-dione
CID 64962319
1-(2,3,4-trifluorophenyl)-1,4-diazepane-2,5-dione
CID 64956628
1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperazine-2,5-dione
CID 107594316
1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione
CID 64958545
1-(2-chloro-4-fluorophenyl)-1,4-diazepane-2,5-dione
CID 64961447
1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
CID 79043608

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione (CID 107594341) is 1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione is Cc1cc(F)c(Br)cc1N1CCC(=O)NCC1=O.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is UVTJYYGKDSUXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c1-7-4-9(14)8(13)5-10(7)16-3-2-11(17)15-6-12(16)18/h4-5H,2-3,6H2,1H3,(H,15,17).
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione?
1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 315.14 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107594341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).