ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C20H17ClFN3O4 — CID 20940915

IUPACethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccc(F)c(Cl)c2)c2nc(C)ccc2c1=O
InChIInChI=1S/C20H17ClFN3O4/c1-3-29-20(28)14-9-25(19-13(18(14)27)6-4-11(2)23-19)10-17(26)24-12-5-7-16(22)15(21)8-12/h4-9H,3,10H2,1-2H3,(H,24,26)
InChIKeyHXVJKXHKQLCKRS-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.31
Rot. Bonds5

About ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 20940915) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID20940915
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Nameethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccc(F)c(Cl)c2)c2nc(C)ccc2c1=O
InChIInChI=1S/C20H17ClFN3O4/c1-3-29-20(28)14-9-25(19-13(18(14)27)6-4-11(2)23-19)10-17(26)24-12-5-7-16(22)15(21)8-12/h4-9H,3,10H2,1-2H3,(H,24,26)
InChIKeyHXVJKXHKQLCKRS-UHFFFAOYSA-N
XLogP3.31
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 20940915) is ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(CC(=O)Nc2ccc(F)c(Cl)c2)c2nc(C)ccc2c1=O.
What is the InChIKey of ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is HXVJKXHKQLCKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c1-3-29-20(28)14-9-25(19-13(18(14)27)6-4-11(2)23-19)10-17(26)24-12-5-7-16(22)15(21)8-12/h4-9H,3,10H2,1-2H3,(H,24,26).
What are the key properties of ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 417.82 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 20940915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).