4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one

C16H23BrN2O — CID 117023634

IUPAC4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one
SMILESCc1cc(Br)ccc1N1CC(C)(C)NCC(C)(C)C1=O
InChIInChI=1S/C16H23BrN2O/c1-11-8-12(17)6-7-13(11)19-10-16(4,5)18-9-15(2,3)14(19)20/h6-8,18H,9-10H2,1-5H3
InChIKeySVYMHDRSBQAYJG-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.50
Rot. Bonds1

About 4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one

4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one (PubChem CID 117023634) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one
PubChem CID117023634
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one
SMILESCc1cc(Br)ccc1N1CC(C)(C)NCC(C)(C)C1=O
InChIInChI=1S/C16H23BrN2O/c1-11-8-12(17)6-7-13(11)19-10-16(4,5)18-9-15(2,3)14(19)20/h6-8,18H,9-10H2,1-5H3
InChIKeySVYMHDRSBQAYJG-UHFFFAOYSA-N
XLogP3.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one
CID 84612050
4-(2,4-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023670
1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one
CID 66645523
1-(4-bromo-2-methylphenyl)piperazine-2,3-dione
CID 117026260
2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
CID 84605092
2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one
CID 67478832
8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one
CID 84644419
1-(4-bromo-2-methylphenyl)-3-cyclopropyl-3-methylpiperazine
CID 64924297
(15S,19S)-17-(4-bromo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1312266
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64962609
1-(4-bromo-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717628
10-(4-bromo-2-methylphenyl)-6,10-diazaspiro[4.6]undecane
CID 64943378

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one?
The IUPAC name of 4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one (CID 117023634) is 4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one is Cc1cc(Br)ccc1N1CC(C)(C)NCC(C)(C)C1=O.
What is the InChIKey of 4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one?
The InChIKey is SVYMHDRSBQAYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-11-8-12(17)6-7-13(11)19-10-16(4,5)18-9-15(2,3)14(19)20/h6-8,18H,9-10H2,1-5H3.
What are the key properties of 4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one?
4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one has a molecular weight of 339.28 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one is sourced from PubChem (CID 117023634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).