3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide

C16H18BrN3O2 — CID 23458535

IUPAC3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
SMILESCC(C)(CBr)C(=O)Nc1ccc(C2=NNC(=O)C3CC23)cc1
InChIInChI=1S/C16H18BrN3O2/c1-16(2,8-17)15(22)18-10-5-3-9(4-6-10)13-11-7-12(11)14(21)20-19-13/h3-6,11-12H,7-8H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyXEUOVVDKPHIBBX-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.52
Rot. Bonds4

About 3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide

3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide (PubChem CID 23458535) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
PubChem CID23458535
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
SMILESCC(C)(CBr)C(=O)Nc1ccc(C2=NNC(=O)C3CC23)cc1
InChIInChI=1S/C16H18BrN3O2/c1-16(2,8-17)15(22)18-10-5-3-9(4-6-10)13-11-7-12(11)14(21)20-19-13/h3-6,11-12H,7-8H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyXEUOVVDKPHIBBX-UHFFFAOYSA-N
XLogP2.52
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]acetamide
CID 23458565
(1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646032
(1R,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646260
(1S,6R)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646259
N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
CID 23458494
N-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]acetamide
CID 10562323
2-cyano-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
CID 13193381
3,3,3-trifluoro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide
CID 70599674
ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate
CID 168817085
(1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 162617324
5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 118734855
3-amino-2,2-dimethyl-N-[4-(1H-pyrazol-5-yl)phenyl]propanamide
CID 81470210

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide?
The IUPAC name of 3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide (CID 23458535) is 3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide?
The canonical SMILES for 3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide is CC(C)(CBr)C(=O)Nc1ccc(C2=NNC(=O)C3CC23)cc1.
What is the InChIKey of 3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide?
The InChIKey is XEUOVVDKPHIBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-16(2,8-17)15(22)18-10-5-3-9(4-6-10)13-11-7-12(11)14(21)20-19-13/h3-6,11-12H,7-8H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide?
3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide has a molecular weight of 364.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide is sourced from PubChem (CID 23458535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).