3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one

C23H19BrF2N2O3 — CID 46882355

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one
SMILESC/N=C/C(=O)c1cccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C23H19BrF2N2O3/c1-14-8-21(31-13-17-6-7-18(25)10-19(17)26)22(24)23(30)28(14)12-15-4-3-5-16(9-15)20(29)11-27-2/h3-11H,12-13H2,1-2H3/b27-11+
InChIKeyQMASRRNMOQPGAD-LUOAPIJWSA-N
MW489.32 g/mol
LogP4.71
Rot. Bonds7

About 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one

3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one (PubChem CID 46882355) has the molecular formula C23H19BrF2N2O3 and a molecular weight of 489.32 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one
PubChem CID46882355
Molecular FormulaC23H19BrF2N2O3
Molecular Weight489.32 g/mol
Exact Mass488.05
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one
SMILESC/N=C/C(=O)c1cccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C23H19BrF2N2O3/c1-14-8-21(31-13-17-6-7-18(25)10-19(17)26)22(24)23(30)28(14)12-15-4-3-5-16(9-15)20(29)11-27-2/h3-11H,12-13H2,1-2H3/b27-11+
InChIKeyQMASRRNMOQPGAD-LUOAPIJWSA-N
XLogP4.71
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-(aminomethyl)benzyl)-3-bromo-4-(2,4-difluorobenzyloxy)-6-methylpyridin-2(1H)-one
CID 11155124
4-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzamide
CID 11305782
3-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzamide
CID 11431185
3-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)-N,N-dimethylbenzamide
CID 22050440
4-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)-N,N-dimethylbenzamide
CID 22050449
3-bromo-4-(2,4-difluorobenzyloxy)-1-(3-((dimethylamino)methyl)benzyl)-6-methylpyridin-2(1H)-one
CID 22050741
3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-1-(4-(2-(methylimino)acetyl)benzyl)pyridin-2(1H)-one
CID 46882356
2-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzamide
CID 11397096
3-[3-Bromo-4-(2,4-difluorobenzyloxy)-2-oxo-2H-pyridin-1-ylmethyl]benzamide
CID 11201740
2-[3-[[3-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]phenyl]acetamide
CID 11213406
Methyl 3-{[3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]methyl}benzoate
CID 11271529
4-[[3-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzamide
CID 11419523

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one (CID 46882355) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one is C/N=C/C(=O)c1cccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one?
The InChIKey is QMASRRNMOQPGAD-LUOAPIJWSA-N. The full InChI is InChI=1S/C23H19BrF2N2O3/c1-14-8-21(31-13-17-6-7-18(25)10-19(17)26)22(24)23(30)28(14)12-15-4-3-5-16(9-15)20(29)11-27-2/h3-11H,12-13H2,1-2H3/b27-11+.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one has a molecular weight of 489.32 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-[[3-(2-methyliminoacetyl)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 46882355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).