3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine

C16H16BrN3O — CID 168863350

IUPAC3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(CC2CONC(c3ccncc3Br)=N2)cc1
InChIInChI=1S/C16H16BrN3O/c1-11-2-4-12(5-3-11)8-13-10-21-20-16(19-13)14-6-7-18-9-15(14)17/h2-7,9,13H,8,10H2,1H3,(H,19,20)
InChIKeyOZFIWNNBWCRFMP-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.05
Rot. Bonds3

About 3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine

3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168863350) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168863350
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(CC2CONC(c3ccncc3Br)=N2)cc1
InChIInChI=1S/C16H16BrN3O/c1-11-2-4-12(5-3-11)8-13-10-21-20-16(19-13)14-6-7-18-9-15(14)17/h2-7,9,13H,8,10H2,1H3,(H,19,20)
InChIKeyOZFIWNNBWCRFMP-UHFFFAOYSA-N
XLogP3.05
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine 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

4-[(4-methylphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115062211
2-[4-[(4-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
CID 115062125
5-(piperidin-1-ylmethyl)-3-pyridin-3-yl-5,6-dihydro-2H-1,2,4-oxadiazine;hydrobromide
CID 22466416
(4R,5R)-4-(2-bromophenyl)-5-[(4-methylphenyl)methyl]-1,3-dioxane
CID 171383633
terbium;2,7,13,18-tetramethyl-4-[(4-methylphenyl)methyl]-3,6,14,17-tetraza-23,24-diazanidatricyclo[17.3.1.18,12]tetracosa-2,6,13,17-tetraene
CID 58895091
1-(cyclopropylmethyl)-4-methylbenzene
CID 3282669
3-bromo-4-methylpyridine;ethane
CID 143472846
2-methyl-5-[(4-methylphenyl)methyl]oxane
CID 123844175
2-[(4-methylphenyl)methyl]-1,3-oxazolidine;hydrochloride
CID 117225781
4-(4-benzylpiperidin-1-yl)-3-bromopyridine
CID 104778025
3-bromo-4-(4-ethyl-1,2,4-triazol-3-yl)pyridine
CID 130933848
N-(3-bromo-4-pyridinyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 104777050

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of 3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168863350) is 3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for 3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for 3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc(CC2CONC(c3ccncc3Br)=N2)cc1.
What is the InChIKey of 3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is OZFIWNNBWCRFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-11-2-4-12(5-3-11)8-13-10-21-20-16(19-13)14-6-7-18-9-15(14)17/h2-7,9,13H,8,10H2,1H3,(H,19,20).
What are the key properties of 3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 346.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168863350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).