4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid

C21H15F4N3O6 — CID 142435824

IUPAC4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCNc1cc(F)cc2c(OC)c(C(=O)N(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)c(=O)[nH]c12
InChIInChI=1S/C21H15F4N3O6/c1-26-13-8-10(22)7-12-15(13)27-17(29)14(16(12)34-2)18(30)28(20(33)21(23,24)25)11-5-3-9(4-6-11)19(31)32/h3-8,26H,1-2H3,(H,27,29)(H,31,32)
InChIKeyDLENIPUURLUPKZ-UHFFFAOYSA-N
MW481.36 g/mol
LogP3.15
Rot. Bonds5

About 4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid

4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 142435824) has the molecular formula C21H15F4N3O6 and a molecular weight of 481.36 g/mol. Its IUPAC name is 4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID142435824
Molecular FormulaC21H15F4N3O6
Molecular Weight481.36 g/mol
Exact Mass481.09
IUPAC Name4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCNc1cc(F)cc2c(OC)c(C(=O)N(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)c(=O)[nH]c12
InChIInChI=1S/C21H15F4N3O6/c1-26-13-8-10(22)7-12-15(13)27-17(29)14(16(12)34-2)18(30)28(20(33)21(23,24)25)11-5-3-9(4-6-11)19(31)32/h3-8,26H,1-2H3,(H,27,29)(H,31,32)
InChIKeyDLENIPUURLUPKZ-UHFFFAOYSA-N
XLogP3.15
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 142435824) is 4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid is CNc1cc(F)cc2c(OC)c(C(=O)N(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)c(=O)[nH]c12.
What is the InChIKey of 4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is DLENIPUURLUPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O6/c1-26-13-8-10(22)7-12-15(13)27-17(29)14(16(12)34-2)18(30)28(20(33)21(23,24)25)11-5-3-9(4-6-11)19(31)32/h3-8,26H,1-2H3,(H,27,29)(H,31,32).
What are the key properties of 4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid?
4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 481.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-4-methoxy-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 142435824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).