2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid

C27H21FN2O7 — CID 58882972

IUPAC2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid
SMILESCCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3C(=O)O)cc2n(C)c1=O
InChIInChI=1S/C27H21FN2O7/c1-3-36-27(35)21-23(37-26(34)16-7-5-4-6-8-16)22-20(30(2)24(21)31)12-15(14-29-22)11-17-9-10-18(28)13-19(17)25(32)33/h4-10,12-14H,3,11H2,1-2H3,(H,32,33)
InChIKeyFAFQQMFCKZNPGC-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.76
Rot. Bonds7

About 2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid

2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid (PubChem CID 58882972) has the molecular formula C27H21FN2O7 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid
PubChem CID58882972
Molecular FormulaC27H21FN2O7
Molecular Weight504.47 g/mol
Exact Mass504.13
IUPAC Name2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid
SMILESCCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3C(=O)O)cc2n(C)c1=O
InChIInChI=1S/C27H21FN2O7/c1-3-36-27(35)21-23(37-26(34)16-7-5-4-6-8-16)22-20(30(2)24(21)31)12-15(14-29-22)11-17-9-10-18(28)13-19(17)25(32)33/h4-10,12-14H,3,11H2,1-2H3,(H,32,33)
InChIKeyFAFQQMFCKZNPGC-UHFFFAOYSA-N
XLogP3.76
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid (CID 58882972) is 2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid is CCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3C(=O)O)cc2n(C)c1=O.
What is the InChIKey of 2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid?
The InChIKey is FAFQQMFCKZNPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O7/c1-3-36-27(35)21-23(37-26(34)16-7-5-4-6-8-16)22-20(30(2)24(21)31)12-15(14-29-22)11-17-9-10-18(28)13-19(17)25(32)33/h4-10,12-14H,3,11H2,1-2H3,(H,32,33).
What are the key properties of 2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid?
2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid has a molecular weight of 504.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid is sourced from PubChem (CID 58882972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).