1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

C23H18F4N2O3 — CID 21220369

IUPAC1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCN1Cc2ccc(-c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C(F)(F)F)cc2C1
InChIInChI=1S/C23H18F4N2O3/c1-28-8-12-3-2-11(6-13(12)9-28)18-17(24)7-15-20(19(18)23(25,26)27)29(14-4-5-14)10-16(21(15)30)22(31)32/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,31,32)
InChIKeyNYFQYQPNFFBGJK-UHFFFAOYSA-N
MW446.40 g/mol
LogP4.80
Rot. Bonds3

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

1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 21220369) has the molecular formula C23H18F4N2O3 and a molecular weight of 446.40 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID21220369
Molecular FormulaC23H18F4N2O3
Molecular Weight446.40 g/mol
Exact Mass446.13
IUPAC Name1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCN1Cc2ccc(-c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C(F)(F)F)cc2C1
InChIInChI=1S/C23H18F4N2O3/c1-28-8-12-3-2-11(6-13(12)9-28)18-17(24)7-15-20(19(18)23(25,26)27)29(14-4-5-14)10-16(21(15)30)22(31)32/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,31,32)
InChIKeyNYFQYQPNFFBGJK-UHFFFAOYSA-N
XLogP4.80
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220310
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
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
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 510382
1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 67872440
1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 19358363
1-cyclopropyl-8-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15622526
8-chloro-1-cyclopropyl-6-fluoro-7-(1-methylpiperidin-4-yl)oxy-4-oxoquinoline-3-carboxylic acid
CID 54524977
6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 18664094

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 21220369) is 1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is CN1Cc2ccc(-c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C(F)(F)F)cc2C1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is NYFQYQPNFFBGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O3/c1-28-8-12-3-2-11(6-13(12)9-28)18-17(24)7-15-20(19(18)23(25,26)27)29(14-4-5-14)10-16(21(15)30)22(31)32/h2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,31,32).
What are the key properties of 1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 446.40 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 21220369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).