1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C21H16FN3O2 — CID 4647686

IUPAC1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc(F)cc2)c(O)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C21H16FN3O2/c1-14-18(11-23)20(26)25(13-15-5-3-2-4-6-15)21(27)19(14)12-24-17-9-7-16(22)8-10-17/h2-10,12,27H,13H2,1H3/b24-12+
InChIKeyPPDZFGGMLRDAEC-WYMPLXKRSA-N
MW361.38 g/mol
LogP3.67
Rot. Bonds4

About 1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 4647686) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID4647686
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc(F)cc2)c(O)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C21H16FN3O2/c1-14-18(11-23)20(26)25(13-15-5-3-2-4-6-15)21(27)19(14)12-24-17-9-7-16(22)8-10-17/h2-10,12,27H,13H2,1H3/b24-12+
InChIKeyPPDZFGGMLRDAEC-WYMPLXKRSA-N
XLogP3.67
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 4647686) is 1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=N/c2ccc(F)cc2)c(O)n(Cc2ccccc2)c(=O)c1C#N.
What is the InChIKey of 1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is PPDZFGGMLRDAEC-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H16FN3O2/c1-14-18(11-23)20(26)25(13-15-5-3-2-4-6-15)21(27)19(14)12-24-17-9-7-16(22)8-10-17/h2-10,12,27H,13H2,1H3/b24-12+.
What are the key properties of 1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 361.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 4647686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).