1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid

C17H20FN3O6S — CID 45358938

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid
SMILESO=C(O)C1CN(C2CC2)c2cc(N3CCN(S(=O)(=O)O)CC3)c(F)cc2C1=O
InChIInChI=1S/C17H20FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-8,10,12H,1-6,9H2,(H,23,24)(H,25,26,27)
InChIKeyMCCFAFCYBGBMRA-UHFFFAOYSA-N
MW413.43 g/mol
LogP0.62
Rot. Bonds4

About 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid (PubChem CID 45358938) has the molecular formula C17H20FN3O6S and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid
PubChem CID45358938
Molecular FormulaC17H20FN3O6S
Molecular Weight413.43 g/mol
Exact Mass413.11
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid
SMILESO=C(O)C1CN(C2CC2)c2cc(N3CCN(S(=O)(=O)O)CC3)c(F)cc2C1=O
InChIInChI=1S/C17H20FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-8,10,12H,1-6,9H2,(H,23,24)(H,25,26,27)
InChIKeyMCCFAFCYBGBMRA-UHFFFAOYSA-N
XLogP0.62
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 150948832
1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 71030172
(3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid
CID 98046059
1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 130182521
1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 16638701
(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 146613414
7-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-2,3-dihydroquinolin-4-one
CID 142694868
7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 66781301
7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 155809097
1-cyclopropyl-2-oxoazetidine-3-carboxylic acid
CID 82467868
4-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 61441707
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-fluoro-1-methoxy-3,4-dioxo-2H-quinoline-2-carboxylic acid
CID 67919807

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid (CID 45358938) is 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid is O=C(O)C1CN(C2CC2)c2cc(N3CCN(S(=O)(=O)O)CC3)c(F)cc2C1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid?
The InChIKey is MCCFAFCYBGBMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-8,10,12H,1-6,9H2,(H,23,24)(H,25,26,27).
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 0.62, 4 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-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 45358938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).