4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile

C16H11BrFN3O — CID 10133122

IUPAC4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(F)c(Br)c2)c2c[nH]c(=O)cc2N1
InChIInChI=1S/C16H11BrFN3O/c1-8-10(6-19)16(9-2-3-13(18)12(17)4-9)11-7-20-15(22)5-14(11)21-8/h2-5,7,16,21H,1H3,(H,20,22)
InChIKeyYSIBELQGNIWCFF-UHFFFAOYSA-N
MW360.19 g/mol
LogP3.63
Rot. Bonds1

About 4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile

4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile (PubChem CID 10133122) has the molecular formula C16H11BrFN3O and a molecular weight of 360.19 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile
PubChem CID10133122
Molecular FormulaC16H11BrFN3O
Molecular Weight360.19 g/mol
Exact Mass359.01
IUPAC Name4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(F)c(Br)c2)c2c[nH]c(=O)cc2N1
InChIInChI=1S/C16H11BrFN3O/c1-8-10(6-19)16(9-2-3-13(18)12(17)4-9)11-7-20-15(22)5-14(11)21-8/h2-5,7,16,21H,1H3,(H,20,22)
InChIKeyYSIBELQGNIWCFF-UHFFFAOYSA-N
XLogP3.63
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile
CID 10109250
4-(4-fluoro-3-methylphenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carbonitrile
CID 143690972
(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068230
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 28612066
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7305624
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613732
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7679460
(4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1037512
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 2818311
2,6-dimethyl-4-(3-oxo-1,2-dihydroindazol-5-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 24957253

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile (CID 10133122) is 4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile is CC1=C(C#N)C(c2ccc(F)c(Br)c2)c2c[nH]c(=O)cc2N1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is YSIBELQGNIWCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3O/c1-8-10(6-19)16(9-2-3-13(18)12(17)4-9)11-7-20-15(22)5-14(11)21-8/h2-5,7,16,21H,1H3,(H,20,22).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile?
4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 360.19 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-2-methyl-7-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 10133122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).