methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate

C23H18FN3O4 — CID 174704666

IUPACmethyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate
SMILESCOC(=O)c1nc(-c2cncc(F)c2)c2c(=O)n(CCc3ccccc3)ccc2c1O
InChIInChI=1S/C23H18FN3O4/c1-31-23(30)20-21(28)17-8-10-27(9-7-14-5-3-2-4-6-14)22(29)18(17)19(26-20)15-11-16(24)13-25-12-15/h2-6,8,10-13,28H,7,9H2,1H3
InChIKeyOYQQARKKQAWFIJ-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.33
Rot. Bonds5

About methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate

methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate (PubChem CID 174704666) has the molecular formula C23H18FN3O4 and a molecular weight of 419.41 g/mol. Its IUPAC name is methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate
PubChem CID174704666
Molecular FormulaC23H18FN3O4
Molecular Weight419.41 g/mol
Exact Mass419.13
IUPAC Namemethyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate
SMILESCOC(=O)c1nc(-c2cncc(F)c2)c2c(=O)n(CCc3ccccc3)ccc2c1O
InChIInChI=1S/C23H18FN3O4/c1-31-23(30)20-21(28)17-8-10-27(9-7-14-5-3-2-4-6-14)22(29)18(17)19(26-20)15-11-16(24)13-25-12-15/h2-6,8,10-13,28H,7,9H2,1H3
InChIKeyOYQQARKKQAWFIJ-UHFFFAOYSA-N
XLogP3.33
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate?
The IUPAC name of methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate (CID 174704666) is methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate is COC(=O)c1nc(-c2cncc(F)c2)c2c(=O)n(CCc3ccccc3)ccc2c1O.
What is the InChIKey of methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate?
The InChIKey is OYQQARKKQAWFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4/c1-31-23(30)20-21(28)17-8-10-27(9-7-14-5-3-2-4-6-14)22(29)18(17)19(26-20)15-11-16(24)13-25-12-15/h2-6,8,10-13,28H,7,9H2,1H3.
What are the key properties of methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate?
methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate has a molecular weight of 419.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-fluoro-3-pyridinyl)-4-hydroxy-8-oxo-7-(2-phenylethyl)-2,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 174704666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).