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

C30H23F3N2O5 — CID 19358363

IUPAC1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(C(F)(F)F)c(-c3ccc4c(c3)CN(C(=O)OCc3ccccc3)C4)ccc2c1=O
InChIInChI=1S/C30H23F3N2O5/c31-30(32,33)25-22(10-11-23-26(25)35(21-8-9-21)15-24(27(23)36)28(37)38)18-6-7-19-13-34(14-20(19)12-18)29(39)40-16-17-4-2-1-3-5-17/h1-7,10-12,15,21H,8-9,13-14,16H2,(H,37,38)
InChIKeySBIOEOOPAVKPNY-UHFFFAOYSA-N
MW548.52 g/mol
LogP6.37
Rot. Bonds5

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

1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 19358363) has the molecular formula C30H23F3N2O5 and a molecular weight of 548.52 g/mol. Its IUPAC name is 1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID19358363
Molecular FormulaC30H23F3N2O5
Molecular Weight548.52 g/mol
Exact Mass548.16
IUPAC Name1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(C(F)(F)F)c(-c3ccc4c(c3)CN(C(=O)OCc3ccccc3)C4)ccc2c1=O
InChIInChI=1S/C30H23F3N2O5/c31-30(32,33)25-22(10-11-23-26(25)35(21-8-9-21)15-24(27(23)36)28(37)38)18-6-7-19-13-34(14-20(19)12-18)29(39)40-16-17-4-2-1-3-5-17/h1-7,10-12,15,21H,8-9,13-14,16H2,(H,37,38)
InChIKeySBIOEOOPAVKPNY-UHFFFAOYSA-N
XLogP6.37
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 10951859
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 11813707
6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
CID 171588260
8-chloro-1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 18401767
1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid
CID 53476390
1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid
CID 14098539
benzyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidine-1-carboxylate
CID 162624976
8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220310
1-cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10020881
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid
CID 21220452
1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid
CID 70135130
benzyl 4-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 146388650

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 19358363) is 1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(C(F)(F)F)c(-c3ccc4c(c3)CN(C(=O)OCc3ccccc3)C4)ccc2c1=O.
What is the InChIKey of 1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is SBIOEOOPAVKPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O5/c31-30(32,33)25-22(10-11-23-26(25)35(21-8-9-21)15-24(27(23)36)28(37)38)18-6-7-19-13-34(14-20(19)12-18)29(39)40-16-17-4-2-1-3-5-17/h1-7,10-12,15,21H,8-9,13-14,16H2,(H,37,38).
What are the key properties of 1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid?
1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 548.52 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 19358363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).