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

C21H19BrF2N2O2 — CID 11224700

IUPAC1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
SMILESNCCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C21H19BrF2N2O2/c22-20-19(28-13-16-4-5-17(23)11-18(16)24)7-9-26(21(20)27)12-15-3-1-2-14(10-15)6-8-25/h1-5,7,9-11H,6,8,12-13,25H2
InChIKeySDZKIABZHDGTPM-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.02
Rot. Bonds7

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

1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one (PubChem CID 11224700) has the molecular formula C21H19BrF2N2O2 and a molecular weight of 449.30 g/mol. Its IUPAC name is 1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
PubChem CID11224700
Molecular FormulaC21H19BrF2N2O2
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
SMILESNCCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C21H19BrF2N2O2/c22-20-19(28-13-16-4-5-17(23)11-18(16)24)7-9-26(21(20)27)12-15-3-1-2-14(10-15)6-8-25/h1-5,7,9-11H,6,8,12-13,25H2
InChIKeySDZKIABZHDGTPM-UHFFFAOYSA-N
XLogP4.02
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The IUPAC name of 1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one (CID 11224700) is 1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one is NCCc1cccc(Cn2ccc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The InChIKey is SDZKIABZHDGTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N2O2/c22-20-19(28-13-16-4-5-17(23)11-18(16)24)7-9-26(21(20)27)12-15-3-1-2-14(10-15)6-8-25/h1-5,7,9-11H,6,8,12-13,25H2.
What are the key properties of 1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one has a molecular weight of 449.30 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-aminoethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one is sourced from PubChem (CID 11224700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).