4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one

C14H17BrN2O2 — CID 102889264

IUPAC4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one
SMILESCC(=O)c1ccc(Br)cc1N1CCCN(C)C(=O)C1
InChIInChI=1S/C14H17BrN2O2/c1-10(18)12-5-4-11(15)8-13(12)17-7-3-6-16(2)14(19)9-17/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyUFMILZCJAGOWPH-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.32
Rot. Bonds2

About 4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one

4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102889264) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102889264
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one
SMILESCC(=O)c1ccc(Br)cc1N1CCCN(C)C(=O)C1
InChIInChI=1S/C14H17BrN2O2/c1-10(18)12-5-4-11(15)8-13(12)17-7-3-6-16(2)14(19)9-17/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyUFMILZCJAGOWPH-UHFFFAOYSA-N
XLogP2.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-(3,3-dimethylpiperidin-1-yl)phenyl]ethanone
CID 82967138
4-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889329
4-(2-bromophenyl)-1-methyl-1,4-diazepan-2-one
CID 117005401
4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one
CID 117005223
1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone
CID 82954204
4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889507
4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one
CID 82966585
1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone
CID 114410216
2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 107535468
4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 64694972
1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone
CID 82966587
methyl 2-amino-5-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891856

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one (CID 102889264) is 4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one is CC(=O)c1ccc(Br)cc1N1CCCN(C)C(=O)C1.
What is the InChIKey of 4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is UFMILZCJAGOWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-10(18)12-5-4-11(15)8-13(12)17-7-3-6-16(2)14(19)9-17/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one?
4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 325.21 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).