8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

C22H18ClFN2O3 — CID 21220310

IUPAC8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCN1Cc2ccc(-c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)cc2C1
InChIInChI=1S/C22H18ClFN2O3/c1-25-8-12-3-2-11(6-13(12)9-25)18-17(24)7-15-20(19(18)23)26(14-4-5-14)10-16(21(15)27)22(28)29/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,28,29)
InChIKeyCKHLRPVZPJPFID-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.44
Rot. Bonds3

About 8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 21220310) has the molecular formula C22H18ClFN2O3 and a molecular weight of 412.85 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID21220310
Molecular FormulaC22H18ClFN2O3
Molecular Weight412.85 g/mol
Exact Mass412.10
IUPAC Name8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCN1Cc2ccc(-c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)cc2C1
InChIInChI=1S/C22H18ClFN2O3/c1-25-8-12-3-2-11(6-13(12)9-25)18-17(24)7-15-20(19(18)23)26(14-4-5-14)10-16(21(15)27)22(28)29/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,28,29)
InChIKeyCKHLRPVZPJPFID-UHFFFAOYSA-N
XLogP4.44
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

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-7-(1-methylpiperidin-4-yl)oxy-4-oxoquinoline-3-carboxylic acid
CID 54524977
8-chloro-1-cyclopropyl-6-fluoro-7-(3-nitro-4-sulfamoylphenyl)-4-oxoquinoline-3-carboxylic acid
CID 171828826
1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220388
6-fluoro-1-(4-fluorophenyl)-8-methyl-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220366
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
6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220335
7-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14795802
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 169094323
1-cyclopropyl-8-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15622526
CID 87873503
CID 87873503

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (CID 21220310) is 8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is CN1Cc2ccc(-c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)cc2C1.
What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CKHLRPVZPJPFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3/c1-25-8-12-3-2-11(6-13(12)9-25)18-17(24)7-15-20(19(18)23)26(14-4-5-14)10-16(21(15)27)22(28)29/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,28,29).
What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 412.85 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 21220310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).