1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one

C21H18F2N2O3 — CID 118220563

IUPAC1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one
SMILESCC=C(O)c1ccc(=O)n(Cc2ccc(Cn3ccccc3=O)c(F)c2F)c1
InChIInChI=1S/C21H18F2N2O3/c1-2-17(26)14-8-9-19(28)25(11-14)13-16-7-6-15(20(22)21(16)23)12-24-10-4-3-5-18(24)27/h2-11,26H,12-13H2,1H3
InChIKeyVEMNWTBUYDMZND-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.30
Rot. Bonds5

About 1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one

1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one (PubChem CID 118220563) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one
PubChem CID118220563
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Name1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one
SMILESCC=C(O)c1ccc(=O)n(Cc2ccc(Cn3ccccc3=O)c(F)c2F)c1
InChIInChI=1S/C21H18F2N2O3/c1-2-17(26)14-8-9-19(28)25(11-14)13-16-7-6-15(20(22)21(16)23)12-24-10-4-3-5-18(24)27/h2-11,26H,12-13H2,1H3
InChIKeyVEMNWTBUYDMZND-UHFFFAOYSA-N
XLogP3.30
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one?
The IUPAC name of 1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one (CID 118220563) is 1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one.
What is the SMILES notation for 1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one?
The canonical SMILES for 1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one is CC=C(O)c1ccc(=O)n(Cc2ccc(Cn3ccccc3=O)c(F)c2F)c1.
What is the InChIKey of 1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one?
The InChIKey is VEMNWTBUYDMZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-2-17(26)14-8-9-19(28)25(11-14)13-16-7-6-15(20(22)21(16)23)12-24-10-4-3-5-18(24)27/h2-11,26H,12-13H2,1H3.
What are the key properties of 1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one?
1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one has a molecular weight of 384.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-5-(1-hydroxyprop-1-enyl)pyridin-2-one is sourced from PubChem (CID 118220563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).