methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate

C19H15BrFN3O3 — CID 57434316

IUPACmethyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ccn(CC#N)c(=O)c2C1c1ccc(F)c(Br)c1
InChIInChI=1S/C19H15BrFN3O3/c1-10-15(19(26)27-2)16(11-3-4-13(21)12(20)9-11)17-14(23-10)5-7-24(8-6-22)18(17)25/h3-5,7,9,16,23H,8H2,1-2H3
InChIKeyLYXFJMLMESPHCG-UHFFFAOYSA-N
MW432.25 g/mol
LogP3.28
Rot. Bonds3

About methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate

methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 57434316) has the molecular formula C19H15BrFN3O3 and a molecular weight of 432.25 g/mol. Its IUPAC name is methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate
PubChem CID57434316
Molecular FormulaC19H15BrFN3O3
Molecular Weight432.25 g/mol
Exact Mass431.03
IUPAC Namemethyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ccn(CC#N)c(=O)c2C1c1ccc(F)c(Br)c1
InChIInChI=1S/C19H15BrFN3O3/c1-10-15(19(26)27-2)16(11-3-4-13(21)12(20)9-11)17-14(23-10)5-7-24(8-6-22)18(17)25/h3-5,7,9,16,23H,8H2,1-2H3
InChIKeyLYXFJMLMESPHCG-UHFFFAOYSA-N
XLogP3.28
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The IUPAC name of methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate (CID 57434316) is methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate is COC(=O)C1=C(C)Nc2ccn(CC#N)c(=O)c2C1c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
The InChIKey is LYXFJMLMESPHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3O3/c1-10-15(19(26)27-2)16(11-3-4-13(21)12(20)9-11)17-14(23-10)5-7-24(8-6-22)18(17)25/h3-5,7,9,16,23H,8H2,1-2H3.
What are the key properties of methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate?
methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 432.25 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-4-fluorophenyl)-6-(cyanomethyl)-2-methyl-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 57434316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).