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

C23H23FN4O4 — CID 151675007

IUPAC3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(C)C3CC3)c(=O)[nH]c12
InChIInChI=1S/C23H23FN4O4/c1-25-19-10-15(24)8-13-9-17(22(30)27-20(13)19)21(29)26-18-6-3-12(23(31)32)7-14(18)11-28(2)16-4-5-16/h3,6-10,16,25H,4-5,11H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)
InChIKeyQZIJJNIKWHDBBY-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.25
Rot. Bonds7

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

3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid (PubChem CID 151675007) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is 3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
PubChem CID151675007
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
SMILESCNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(C)C3CC3)c(=O)[nH]c12
InChIInChI=1S/C23H23FN4O4/c1-25-19-10-15(24)8-13-9-17(22(30)27-20(13)19)21(29)26-18-6-3-12(23(31)32)7-14(18)11-28(2)16-4-5-16/h3,6-10,16,25H,4-5,11H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)
InChIKeyQZIJJNIKWHDBBY-UHFFFAOYSA-N
XLogP3.25
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid (CID 151675007) is 3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid is CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(C)C3CC3)c(=O)[nH]c12.
What is the InChIKey of 3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid?
The InChIKey is QZIJJNIKWHDBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-25-19-10-15(24)8-13-9-17(22(30)27-20(13)19)21(29)26-18-6-3-12(23(31)32)7-14(18)11-28(2)16-4-5-16/h3,6-10,16,25H,4-5,11H2,1-2H3,(H,26,29)(H,27,30)(H,31,32).
What are the key properties of 3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid?
3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid has a molecular weight of 438.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(methyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 151675007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).