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

C18H18F2N2O4 — CID 10067318

IUPAC1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCC1(O)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
InChIInChI=1S/C18H18F2N2O4/c1-2-18(26)7-21(8-18)15-12(19)5-10-14(13(15)20)22(9-3-4-9)6-11(16(10)23)17(24)25/h5-6,9,26H,2-4,7-8H2,1H3,(H,24,25)
InChIKeyYMHNRNRIMLOABS-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.27
Rot. Bonds4

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

1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10067318) has the molecular formula C18H18F2N2O4 and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID10067318
Molecular FormulaC18H18F2N2O4
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCC1(O)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
InChIInChI=1S/C18H18F2N2O4/c1-2-18(26)7-21(8-18)15-12(19)5-10-14(13(15)20)22(9-3-4-9)6-11(16(10)23)17(24)25/h5-6,9,26H,2-4,7-8H2,1H3,(H,24,25)
InChIKeyYMHNRNRIMLOABS-UHFFFAOYSA-N
XLogP2.27
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-3-methylazetidin-3-yl]-trimethylazanium iodide
CID 10029612
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
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 19382235
1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11710485
1-cyclopropyl-6,8-difluoro-7-[3-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10479316
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
7-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14988976
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-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10090157
7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67925413

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 10067318) is 1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCC1(O)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.
What is the InChIKey of 1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YMHNRNRIMLOABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4/c1-2-18(26)7-21(8-18)15-12(19)5-10-14(13(15)20)22(9-3-4-9)6-11(16(10)23)17(24)25/h5-6,9,26H,2-4,7-8H2,1H3,(H,24,25).
What are the key properties of 1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 364.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10067318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).