ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate

C22H22FN3O4 — CID 167361045

IUPACethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(Nc3ccccc3)c(F)c(NC(C)=O)c2c1=O
InChIInChI=1S/C22H22FN3O4/c1-4-26-12-15(22(29)30-5-2)21(28)18-17(26)11-16(19(23)20(18)24-13(3)27)25-14-9-7-6-8-10-14/h6-12,25H,4-5H2,1-3H3,(H,24,27)
InChIKeyWDKBRJHMRHWXPG-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.04
Rot. Bonds6

About ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 167361045) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID167361045
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Nameethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(Nc3ccccc3)c(F)c(NC(C)=O)c2c1=O
InChIInChI=1S/C22H22FN3O4/c1-4-26-12-15(22(29)30-5-2)21(28)18-17(26)11-16(19(23)20(18)24-13(3)27)25-14-9-7-6-8-10-14/h6-12,25H,4-5H2,1-3H3,(H,24,27)
InChIKeyWDKBRJHMRHWXPG-UHFFFAOYSA-N
XLogP4.04
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate
CID 86732826
ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269
ethyl 1-ethyl-4-oxo-6-[(2-phenoxyacetyl)amino]quinoline-3-carboxylate
CID 39851086
ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 167361002
ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59002850
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid
CID 167361022
5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 167360947
ethyl 4-[(1-ethyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]benzoate
CID 39850939
ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 167360941
ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate
CID 163353217
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 167361045) is ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2cc(Nc3ccccc3)c(F)c(NC(C)=O)c2c1=O.
What is the InChIKey of ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is WDKBRJHMRHWXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-4-26-12-15(22(29)30-5-2)21(28)18-17(26)11-16(19(23)20(18)24-13(3)27)25-14-9-7-6-8-10-14/h6-12,25H,4-5H2,1-3H3,(H,24,27).
What are the key properties of ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 167361045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).