ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate

C26H33FN2O6Si — CID 58882945

IUPACethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3COCOCC[Si](C)(C)C)cc2n(C)c1=O
InChIInChI=1S/C26H33FN2O6Si/c1-6-35-26(32)22-24(30)23-21(29(2)25(22)31)12-17(14-28-23)11-18-7-8-20(27)13-19(18)15-34-16-33-9-10-36(3,4)5/h7-8,12-14,30H,6,9-11,15-16H2,1-5H3
InChIKeyJUMKETPVFBTRMR-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.37
Rot. Bonds11

About ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 58882945) has the molecular formula C26H33FN2O6Si and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID58882945
Molecular FormulaC26H33FN2O6Si
Molecular Weight516.64 g/mol
Exact Mass516.21
IUPAC Nameethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3COCOCC[Si](C)(C)C)cc2n(C)c1=O
InChIInChI=1S/C26H33FN2O6Si/c1-6-35-26(32)22-24(30)23-21(29(2)25(22)31)12-17(14-28-23)11-18-7-8-20(27)13-19(18)15-34-16-33-9-10-36(3,4)5/h7-8,12-14,30H,6,9-11,15-16H2,1-5H3
InChIKeyJUMKETPVFBTRMR-UHFFFAOYSA-N
XLogP4.37
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (CID 58882945) is ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3COCOCC[Si](C)(C)C)cc2n(C)c1=O.
What is the InChIKey of ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is JUMKETPVFBTRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O6Si/c1-6-35-26(32)22-24(30)23-21(29(2)25(22)31)12-17(14-28-23)11-18-7-8-20(27)13-19(18)15-34-16-33-9-10-36(3,4)5/h7-8,12-14,30H,6,9-11,15-16H2,1-5H3.
What are the key properties of ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[4-fluoro-2-(2-trimethylsilylethoxymethoxymethyl)phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 58882945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).