8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid

C19H13ClFN3O7S — CID 171828826

IUPAC8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid
SMILESNS(=O)(=O)c1ccc(-c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H13ClFN3O7S/c20-16-15(8-1-4-14(32(22,30)31)13(5-8)24(28)29)12(21)6-10-17(16)23(9-2-3-9)7-11(18(10)25)19(26)27/h1,4-7,9H,2-3H2,(H,26,27)(H2,22,30,31)
InChIKeySMBBJUGCMICQAW-UHFFFAOYSA-N
MW481.85 g/mol
LogP3.05
Rot. Bonds5

About 8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 171828826) has the molecular formula C19H13ClFN3O7S and a molecular weight of 481.85 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID171828826
Molecular FormulaC19H13ClFN3O7S
Molecular Weight481.85 g/mol
Exact Mass481.01
IUPAC Name8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid
SMILESNS(=O)(=O)c1ccc(-c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H13ClFN3O7S/c20-16-15(8-1-4-14(32(22,30)31)13(5-8)24(28)29)12(21)6-10-17(16)23(9-2-3-9)7-11(18(10)25)19(26)27/h1,4-7,9H,2-3H2,(H,26,27)(H2,22,30,31)
InChIKeySMBBJUGCMICQAW-UHFFFAOYSA-N
XLogP3.05
TPSA162.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220310
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 174358802
7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70397908
8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 53493667
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
CID 87873503
CID 87873503
8-chloro-1-cyclopropyl-6-fluoro-7-(1-methylpiperidin-4-yl)oxy-4-oxoquinoline-3-carboxylic acid
CID 54524977
8-chloro-1-cyclopropyl-6-fluoro-7-(1-methylpyrrolidin-3-yl)oxy-4-oxoquinoline-3-carboxylic acid
CID 15072051
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid
CID 21220452
1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 21220369
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 169094323

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid (CID 171828826) is 8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid is NS(=O)(=O)c1ccc(-c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SMBBJUGCMICQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O7S/c20-16-15(8-1-4-14(32(22,30)31)13(5-8)24(28)29)12(21)6-10-17(16)23(9-2-3-9)7-11(18(10)25)19(26)27/h1,4-7,9H,2-3H2,(H,26,27)(H2,22,30,31).
What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid?
8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 481.85 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171828826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).