1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one

C20H18BrFN2O2 — CID 11304612

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one
SMILESNCc1cccc(Cn2ccc(OCc3ccc(F)cc3)c(Br)c2=O)c1
InChIInChI=1S/C20H18BrFN2O2/c21-19-18(26-13-14-4-6-17(22)7-5-14)8-9-24(20(19)25)12-16-3-1-2-15(10-16)11-23/h1-10H,11-13,23H2
InChIKeyNTRWBIOWDJXSJW-UHFFFAOYSA-N
MW417.28 g/mol
LogP3.84
Rot. Bonds6

About 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one

1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one (PubChem CID 11304612) has the molecular formula C20H18BrFN2O2 and a molecular weight of 417.28 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one
PubChem CID11304612
Molecular FormulaC20H18BrFN2O2
Molecular Weight417.28 g/mol
Exact Mass416.05
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one
SMILESNCc1cccc(Cn2ccc(OCc3ccc(F)cc3)c(Br)c2=O)c1
InChIInChI=1S/C20H18BrFN2O2/c21-19-18(26-13-14-4-6-17(22)7-5-14)8-9-24(20(19)25)12-16-3-1-2-15(10-16)11-23/h1-10H,11-13,23H2
InChIKeyNTRWBIOWDJXSJW-UHFFFAOYSA-N
XLogP3.84
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one
CID 10126288
3-bromo-1-(3-fluorobenzyl)-4-(4-fluorobenzyloxy)pyridin-2(1H)-one
CID 10194381
3-bromo-4-(2,4-difluorobenzyloxy)-1-(3-fluorobenzyl)pyridin-2(1H)-one
CID 10216550
1-(3-(aminomethyl)benzyl)-3-bromo-4-(2,4-difluorobenzyloxy)-6-methylpyridin-2(1H)-one
CID 11155124
1-(4-(aminomethyl)benzyl)-3-bromo-4-(2,4-difluorobenzyloxy)-6-methylpyridin-2(1H)-one
CID 11178413
4-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzonitrile
CID 11270757
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)benzonitrile
CID 11442171
N-(4-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzyl)-2-hydroxyacetamide
CID 22050201
1-[4-(Aminomethyl)phenyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one
CID 22050423
3-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)-N,N-dimethylbenzamide
CID 22050440

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one (CID 11304612) is 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one is NCc1cccc(Cn2ccc(OCc3ccc(F)cc3)c(Br)c2=O)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one?
The InChIKey is NTRWBIOWDJXSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O2/c21-19-18(26-13-14-4-6-17(22)7-5-14)8-9-24(20(19)25)12-16-3-1-2-15(10-16)11-23/h1-10H,11-13,23H2.
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one?
1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one has a molecular weight of 417.28 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one is sourced from PubChem (CID 11304612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).