1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one

C16H23BrN2O — CID 84612050

IUPAC1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one
SMILESCc1cc(Br)ccc1N1CC(C)(C)CNC(C)(C)C1=O
InChIInChI=1S/C16H23BrN2O/c1-11-8-12(17)6-7-13(11)19-10-15(2,3)9-18-16(4,5)14(19)20/h6-8,18H,9-10H2,1-5H3
InChIKeyOFIQCZOWNVOQRL-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.50
Rot. Bonds1

About 1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one

1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one (PubChem CID 84612050) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one
PubChem CID84612050
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one
SMILESCc1cc(Br)ccc1N1CC(C)(C)CNC(C)(C)C1=O
InChIInChI=1S/C16H23BrN2O/c1-11-8-12(17)6-7-13(11)19-10-15(2,3)9-18-16(4,5)14(19)20/h6-8,18H,9-10H2,1-5H3
InChIKeyOFIQCZOWNVOQRL-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

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Related Compounds

4-(4-bromo-2-methylphenyl)-2,2,6,6-tetramethyl-1,4-diazepan-5-one
CID 117023634
1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one
CID 66645523
1-(4-bromo-2-methylphenyl)piperazine-2,3-dione
CID 117026260
1-(4-bromo-2-methylphenyl)-3-cyclopropyl-3-methylpiperazine
CID 64924297
2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one
CID 67478832
4-(2,4-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023670
2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
CID 84605092
2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 104508621
1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one
CID 117016441
(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-(2-amino-4-bromophenyl)-4,4-dimethylpiperidine-2,6-dione
CID 62931389
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64962609

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one (CID 84612050) is 1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one is Cc1cc(Br)ccc1N1CC(C)(C)CNC(C)(C)C1=O.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one?
The InChIKey is OFIQCZOWNVOQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-11-8-12(17)6-7-13(11)19-10-15(2,3)9-18-16(4,5)14(19)20/h6-8,18H,9-10H2,1-5H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one?
1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-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 1-(4-bromo-2-methylphenyl)-3,3,6,6-tetramethyl-1,4-diazepan-2-one is sourced from PubChem (CID 84612050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).