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

C23H23BrF2N2O2 — CID 22050722

IUPAC3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN(C)C)cc1
InChIInChI=1S/C23H23BrF2N2O2/c1-15-10-21(30-14-18-8-9-19(25)11-20(18)26)22(24)23(29)28(15)13-17-6-4-16(5-7-17)12-27(2)3/h4-11H,12-14H2,1-3H3
InChIKeyDHXKHAXDIKGJKS-UHFFFAOYSA-N
MW477.35 g/mol
LogP4.89
Rot. Bonds7

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

3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one (PubChem CID 22050722) has the molecular formula C23H23BrF2N2O2 and a molecular weight of 477.35 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one
PubChem CID22050722
Molecular FormulaC23H23BrF2N2O2
Molecular Weight477.35 g/mol
Exact Mass476.09
IUPAC Name3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN(C)C)cc1
InChIInChI=1S/C23H23BrF2N2O2/c1-15-10-21(30-14-18-8-9-19(25)11-20(18)26)22(24)23(29)28(15)13-17-6-4-16(5-7-17)12-27(2)3/h4-11H,12-14H2,1-3H3
InChIKeyDHXKHAXDIKGJKS-UHFFFAOYSA-N
XLogP4.89
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one (CID 22050722) is 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN(C)C)cc1.
What is the InChIKey of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one?
The InChIKey is DHXKHAXDIKGJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF2N2O2/c1-15-10-21(30-14-18-8-9-19(25)11-20(18)26)22(24)23(29)28(15)13-17-6-4-16(5-7-17)12-27(2)3/h4-11H,12-14H2,1-3H3.
What are the key properties of 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one?
3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one has a molecular weight of 477.35 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methylpyridin-2-one is sourced from PubChem (CID 22050722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).