1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid

C19H20F2N2O4S — CID 54187244

IUPAC1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1SC
InChIInChI=1S/C19H20F2N2O4S/c1-27-13-7-22(8-14(13)28-2)17-12(20)5-10-16(15(17)21)23(9-3-4-9)6-11(18(10)24)19(25)26/h5-6,9,13-14H,3-4,7-8H2,1-2H3,(H,25,26)
InChIKeyPFXUWCLXQXNQRJ-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.88
Rot. Bonds5

About 1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 54187244) has the molecular formula C19H20F2N2O4S and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID54187244
Molecular FormulaC19H20F2N2O4S
Molecular Weight410.44 g/mol
Exact Mass410.11
IUPAC Name1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1SC
InChIInChI=1S/C19H20F2N2O4S/c1-27-13-7-22(8-14(13)28-2)17-12(20)5-10-16(15(17)21)23(9-3-4-9)6-11(18(10)24)19(25)26/h5-6,9,13-14H,3-4,7-8H2,1-2H3,(H,25,26)
InChIKeyPFXUWCLXQXNQRJ-UHFFFAOYSA-N
XLogP2.88
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413
1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
CID 10455418
[1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide
CID 10029612
1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15070070
7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 101072494
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 67679941
1-cyclopropyl-7-[7-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22417097
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318
1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6S)-6-hydroxy-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid
CID 70204380

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 54187244) is 1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid is COC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1SC.
What is the InChIKey of 1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PFXUWCLXQXNQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4S/c1-27-13-7-22(8-14(13)28-2)17-12(20)5-10-16(15(17)21)23(9-3-4-9)6-11(18(10)24)19(25)26/h5-6,9,13-14H,3-4,7-8H2,1-2H3,(H,25,26).
What are the key properties of 1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 410.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54187244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).