1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid

C21H20FN3O3S — CID 174358097

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid
SMILESCCCSNc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cn1
InChIInChI=1S/C21H20FN3O3S/c1-2-7-29-24-19-6-3-12(10-23-19)14-9-18-15(8-17(14)22)20(26)16(21(27)28)11-25(18)13-4-5-13/h3,6,8-11,13H,2,4-5,7H2,1H3,(H,23,24)(H,27,28)
InChIKeyLZDWHBWORTZYCD-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.71
Rot. Bonds7

About 1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid (PubChem CID 174358097) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid
PubChem CID174358097
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid
SMILESCCCSNc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cn1
InChIInChI=1S/C21H20FN3O3S/c1-2-7-29-24-19-6-3-12(10-23-19)14-9-18-15(8-17(14)22)20(26)16(21(27)28)11-25(18)13-4-5-13/h3,6,8-11,13H,2,4-5,7H2,1H3,(H,23,24)(H,27,28)
InChIKeyLZDWHBWORTZYCD-UHFFFAOYSA-N
XLogP4.71
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
CID 174359039
7-(2-amino-4-pyridinyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 174358365
7-[2-(aminomethyl)-6-methyl-4-pyridinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15030325
1-cyclopropyl-7-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 175055513
ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14515103
1-cyclobutyl-7-(cyclobutylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3009588
2-[(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)amino]ethylazanium
CID 118985532
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
1-cyclopropyl-6-fluoro-7-(1-hydroxycyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 139714093
3-acetyl-1-cyclopropyl-6,7-difluoroquinolin-4-one
CID 59099816
2-carboxy-4-(2,4-difluorophenyl)phenolate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylic acid
CID 139198755
1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 163290186

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid (CID 174358097) is 1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid is CCCSNc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cn1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid?
The InChIKey is LZDWHBWORTZYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-2-7-29-24-19-6-3-12(10-23-19)14-9-18-15(8-17(14)22)20(26)16(21(27)28)11-25(18)13-4-5-13/h3,6,8-11,13H,2,4-5,7H2,1H3,(H,23,24)(H,27,28).
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[6-(propylsulfanylamino)-3-pyridinyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 174358097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).