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

C20H17F2N3O4 — CID 3637195

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCn1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c(=O)c2ccc(C)nc21
InChIInChI=1S/C20H17F2N3O4/c1-3-25-9-14(18(27)13-6-4-11(2)23-19(13)25)20(28)29-10-17(26)24-16-7-5-12(21)8-15(16)22/h4-9H,3,10H2,1-2H3,(H,24,26)
InChIKeyDDAKIIWMQZVTSZ-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.80
Rot. Bonds5

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

[2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 3637195) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID3637195
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCn1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c(=O)c2ccc(C)nc21
InChIInChI=1S/C20H17F2N3O4/c1-3-25-9-14(18(27)13-6-4-11(2)23-19(13)25)20(28)29-10-17(26)24-16-7-5-12(21)8-15(16)22/h4-9H,3,10H2,1-2H3,(H,24,26)
InChIKeyDDAKIIWMQZVTSZ-UHFFFAOYSA-N
XLogP2.80
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 3637195) is [2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCn1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c(=O)c2ccc(C)nc21.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is DDAKIIWMQZVTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-3-25-9-14(18(27)13-6-4-11(2)23-19(13)25)20(28)29-10-17(26)24-16-7-5-12(21)8-15(16)22/h4-9H,3,10H2,1-2H3,(H,24,26).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 401.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 3637195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).