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

C21H14FN3O5 — CID 19117763

IUPAC1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C21H14FN3O5/c1-12-17(10-23)20(27)24(11-13-2-6-15(22)7-3-13)21(28)18(12)19(26)14-4-8-16(9-5-14)25(29)30/h2-9,28H,11H2,1H3
InChIKeyRHFAJILRCLPFSQ-UHFFFAOYSA-N
MW407.36 g/mol
LogP3.06
Rot. Bonds5

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

1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile (PubChem CID 19117763) has the molecular formula C21H14FN3O5 and a molecular weight of 407.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
PubChem CID19117763
Molecular FormulaC21H14FN3O5
Molecular Weight407.36 g/mol
Exact Mass407.09
IUPAC Name1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C21H14FN3O5/c1-12-17(10-23)20(27)24(11-13-2-6-15(22)7-3-13)21(28)18(12)19(26)14-4-8-16(9-5-14)25(29)30/h2-9,28H,11H2,1H3
InChIKeyRHFAJILRCLPFSQ-UHFFFAOYSA-N
XLogP3.06
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118164
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-methoxybenzoyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117747
1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(2-propoxybenzoyl)pyridine-3-carbonitrile
CID 19117832
6-hydroxy-4-methyl-5-(3-methylbenzoyl)-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 19117877
5-[2-(2,6-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117783
5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117769
6-hydroxy-4-methyl-1-[(4-methylphenyl)methyl]-5-(2-methylpropanoyl)-2-oxopyridine-3-carbonitrile
CID 19117946
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[2-(2-methoxyphenoxy)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117760
5-[2-(2-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117782
5-[2-(2-chlorophenoxy)propanoyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117811
6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 19117474
5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117819

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile (CID 19117763) is 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is RHFAJILRCLPFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O5/c1-12-17(10-23)20(27)24(11-13-2-6-15(22)7-3-13)21(28)18(12)19(26)14-4-8-16(9-5-14)25(29)30/h2-9,28H,11H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile?
1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 407.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).