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

C27H23FN2O6 — CID 58882906

IUPACethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3CO)cc2n(C)c1=O
InChIInChI=1S/C27H23FN2O6/c1-3-35-27(34)22-24(36-26(33)17-7-5-4-6-8-17)23-21(30(2)25(22)32)12-16(14-29-23)11-18-9-10-20(28)13-19(18)15-31/h4-10,12-14,31H,3,11,15H2,1-2H3
InChIKeyOMGQBFOCTYGVOY-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.55
Rot. Bonds7

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

ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 58882906) has the molecular formula C27H23FN2O6 and a molecular weight of 490.49 g/mol. Its IUPAC name is ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID58882906
Molecular FormulaC27H23FN2O6
Molecular Weight490.49 g/mol
Exact Mass490.15
IUPAC Nameethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3CO)cc2n(C)c1=O
InChIInChI=1S/C27H23FN2O6/c1-3-35-27(34)22-24(36-26(33)17-7-5-4-6-8-17)23-21(30(2)25(22)32)12-16(14-29-23)11-18-9-10-20(28)13-19(18)15-31/h4-10,12-14,31H,3,11,15H2,1-2H3
InChIKeyOMGQBFOCTYGVOY-UHFFFAOYSA-N
XLogP3.55
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (CID 58882906) is ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3CO)cc2n(C)c1=O.
What is the InChIKey of ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is OMGQBFOCTYGVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O6/c1-3-35-27(34)22-24(36-26(33)17-7-5-4-6-8-17)23-21(30(2)25(22)32)12-16(14-29-23)11-18-9-10-20(28)13-19(18)15-31/h4-10,12-14,31H,3,11,15H2,1-2H3.
What are the key properties of ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 490.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 58882906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).