4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one

C13H15BrN2O2 — CID 82966585

IUPAC4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one
SMILESCC(=O)c1cc(Br)ccc1N1CCCNC(=O)C1
InChIInChI=1S/C13H15BrN2O2/c1-9(17)11-7-10(14)3-4-12(11)16-6-2-5-15-13(18)8-16/h3-4,7H,2,5-6,8H2,1H3,(H,15,18)
InChIKeyZDTZSFBXFAUHBY-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.98
Rot. Bonds2

About 4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one

4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one (PubChem CID 82966585) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one
PubChem CID82966585
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one
SMILESCC(=O)c1cc(Br)ccc1N1CCCNC(=O)C1
InChIInChI=1S/C13H15BrN2O2/c1-9(17)11-7-10(14)3-4-12(11)16-6-2-5-15-13(18)8-16/h3-4,7H,2,5-6,8H2,1H3,(H,15,18)
InChIKeyZDTZSFBXFAUHBY-UHFFFAOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one
CID 65361012
5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
CID 65363963
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
4-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 79005325
4-(2,5-dibromobenzoyl)-1,4-diazepan-2-one
CID 114372478
4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one
CID 82966818
4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 65364013
4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one
CID 102889264
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone
CID 82967298
4-[4-(hydroxymethyl)-2-methylphenyl]-1,4-diazepan-2-one
CID 65366620
1-[5-bromo-2-[4-(1-hydroxyethyl)piperidin-1-yl]phenyl]ethanone
CID 106836240
4-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 79005316

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one (CID 82966585) is 4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one is CC(=O)c1cc(Br)ccc1N1CCCNC(=O)C1.
What is the InChIKey of 4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one?
The InChIKey is ZDTZSFBXFAUHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-9(17)11-7-10(14)3-4-12(11)16-6-2-5-15-13(18)8-16/h3-4,7H,2,5-6,8H2,1H3,(H,15,18).
What are the key properties of 4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one?
4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one has a molecular weight of 311.18 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one is sourced from PubChem (CID 82966585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).