7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C20H17FN2O3 — CID 14795805

IUPAC7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3Cc4ccccc4C3)cc21
InChIInChI=1S/C20H17FN2O3/c1-2-22-11-15(20(25)26)19(24)14-7-16(21)18(8-17(14)22)23-9-12-5-3-4-6-13(12)10-23/h3-8,11H,2,9-10H2,1H3,(H,25,26)
InChIKeyZPIFCULBLZYVHK-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.38
Rot. Bonds3

About 7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 14795805) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID14795805
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3Cc4ccccc4C3)cc21
InChIInChI=1S/C20H17FN2O3/c1-2-22-11-15(20(25)26)19(24)14-7-16(21)18(8-17(14)22)23-9-12-5-3-4-6-13(12)10-23/h3-8,11H,2,9-10H2,1H3,(H,25,26)
InChIKeyZPIFCULBLZYVHK-UHFFFAOYSA-N
XLogP3.38
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 56931572
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride
CID 137353046
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 14795805) is 7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3Cc4ccccc4C3)cc21.
What is the InChIKey of 7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZPIFCULBLZYVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c1-2-22-11-15(20(25)26)19(24)14-7-16(21)18(8-17(14)22)23-9-12-5-3-4-6-13(12)10-23/h3-8,11H,2,9-10H2,1H3,(H,25,26).
What are the key properties of 7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 352.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14795805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).