7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid

C24H14ClF3N2O3 — CID 14795837

IUPAC7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)cc2)c2c(F)c(N3Cc4ccc(Cl)cc4C3)c(F)cc2c1=O
InChIInChI=1S/C24H14ClF3N2O3/c25-14-2-1-12-9-29(10-13(12)7-14)22-19(27)8-17-21(20(22)28)30(11-18(23(17)31)24(32)33)16-5-3-15(26)4-6-16/h1-8,11H,9-10H2,(H,32,33)
InChIKeyWCOGOYJELWLENT-UHFFFAOYSA-N
MW470.83 g/mol
LogP5.28
Rot. Bonds3

About 7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid

7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 14795837) has the molecular formula C24H14ClF3N2O3 and a molecular weight of 470.83 g/mol. Its IUPAC name is 7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID14795837
Molecular FormulaC24H14ClF3N2O3
Molecular Weight470.83 g/mol
Exact Mass470.06
IUPAC Name7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)cc2)c2c(F)c(N3Cc4ccc(Cl)cc4C3)c(F)cc2c1=O
InChIInChI=1S/C24H14ClF3N2O3/c25-14-2-1-12-9-29(10-13(12)7-14)22-19(27)8-17-21(20(22)28)30(11-18(23(17)31)24(32)33)16-5-3-15(26)4-6-16/h1-8,11H,9-10H2,(H,32,33)
InChIKeyWCOGOYJELWLENT-UHFFFAOYSA-N
XLogP5.28
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

6-fluoro-1-(4-fluorophenyl)-8-methyl-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220366
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 1208020
1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid
CID 70458152
7-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14795802
6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220335
1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 134088732
8-[chloro(difluoro)methoxy]-1-[4-(diethylaminomethyl)phenyl]-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11498333
1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 67940770
8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxoquinoline-3-carboxylic acid
CID 58967215
7-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-4-oxo-8-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 11512847
[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
CID 70471737

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid (CID 14795837) is 7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(F)cc2)c2c(F)c(N3Cc4ccc(Cl)cc4C3)c(F)cc2c1=O.
What is the InChIKey of 7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WCOGOYJELWLENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N2O3/c25-14-2-1-12-9-29(10-13(12)7-14)22-19(27)8-17-21(20(22)28)30(11-18(23(17)31)24(32)33)16-5-3-15(26)4-6-16/h1-8,11H,9-10H2,(H,32,33).
What are the key properties of 7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?
7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 470.83 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14795837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).