3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one

C20H12BrF3N2O2 — CID 21035313

IUPAC3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one
SMILES[C-]#[N+]c1cc(F)ccc1COc1cc(C)n(-c2c(F)cccc2F)c(=O)c1Br
InChIInChI=1S/C20H12BrF3N2O2/c1-11-8-17(28-10-12-6-7-13(22)9-16(12)25-2)18(21)20(27)26(11)19-14(23)4-3-5-15(19)24/h3-9H,10H2,1H3
InChIKeyPANNQOPLXHXSTF-UHFFFAOYSA-N
MW449.23 g/mol
LogP5.46
Rot. Bonds4

About 3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one

3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one (PubChem CID 21035313) has the molecular formula C20H12BrF3N2O2 and a molecular weight of 449.23 g/mol. Its IUPAC name is 3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one
PubChem CID21035313
Molecular FormulaC20H12BrF3N2O2
Molecular Weight449.23 g/mol
Exact Mass448.00
IUPAC Name3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one
SMILES[C-]#[N+]c1cc(F)ccc1COc1cc(C)n(-c2c(F)cccc2F)c(=O)c1Br
InChIInChI=1S/C20H12BrF3N2O2/c1-11-8-17(28-10-12-6-7-13(22)9-16(12)25-2)18(21)20(27)26(11)19-14(23)4-3-5-15(19)24/h3-9H,10H2,1H3
InChIKeyPANNQOPLXHXSTF-UHFFFAOYSA-N
XLogP5.46
TPSA35.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.23
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-1-(2,6-dichlorophenyl)-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 10195536
3-bromo-4-[(2,4-difluorobenzyl)oxy]-1-(2,6-dimethylphenyl)-6-methylpyridin-2(1H)-one
CID 10151273
N-(4-fluorophenyl)-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
CID 16008124
3-bromo-4-[(2,4-difluorobenzyl)oxy]-1-(2,6-difluorophenyl)-6-(hydroxymethyl)pyridin-2(1H)-one
CID 22049899
3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,N-dimethylbenzamide
CID 22049953
3-Bromo-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22049990
3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,N,4-trimethylbenzamide
CID 22050036
3-bromo-4-[(2,4-difluorobenzyl)oxy]-1-(2,6-difluorophenyl)-6-[(dimethylamino)methyl]pyridin-2(1H)-one
CID 22050098
3-[3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]benzamide
CID 22050120
3-Bromo-4-[(2,4-difluorobenzyl)oxy]-1-(2,6-difluorophenyl)-6-methylpyridin-2(1H)-one
CID 22050143
3-chloro-4-[(2,4-difluorobenzyl)oxy]-1-(2,6-difluorophenyl)-6-methylpyridin-2(1H)-one
CID 22050346
[3-[3-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]phenyl]methylurea
CID 22050354

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one (CID 21035313) is 3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one is [C-]#[N+]c1cc(F)ccc1COc1cc(C)n(-c2c(F)cccc2F)c(=O)c1Br.
What is the InChIKey of 3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is PANNQOPLXHXSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF3N2O2/c1-11-8-17(28-10-12-6-7-13(22)9-16(12)25-2)18(21)20(27)26(11)19-14(23)4-3-5-15(19)24/h3-9H,10H2,1H3.
What are the key properties of 3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one?
3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 449.23 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,6-difluorophenyl)-4-[(4-fluoro-2-isocyanophenyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 21035313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).