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

C26H21FN2O5 — CID 21220335

IUPAC6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2ccc3c(c2)CN(C)C3)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12
InChIInChI=1S/C26H21FN2O5/c1-28-11-15-4-3-14(9-16(15)12-28)22-21(27)10-19-23(25(22)34-2)29(13-20(24(19)31)26(32)33)17-5-7-18(30)8-6-17/h3-10,13,30H,11-12H2,1-2H3,(H,32,33)
InChIKeyQBGLAGVKTUOXJT-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.15
Rot. Bonds4

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

6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 21220335) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is 6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID21220335
Molecular FormulaC26H21FN2O5
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Name6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2ccc3c(c2)CN(C)C3)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12
InChIInChI=1S/C26H21FN2O5/c1-28-11-15-4-3-14(9-16(15)12-28)22-21(27)10-19-23(25(22)34-2)29(13-20(24(19)31)26(32)33)17-5-7-18(30)8-6-17/h3-10,13,30H,11-12H2,1-2H3,(H,32,33)
InChIKeyQBGLAGVKTUOXJT-UHFFFAOYSA-N
XLogP4.15
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-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
1-ethyl-6-fluoro-8-(fluoromethoxy)-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220388
8-chloro-1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21220310
1-cyclopropyl-6-fluoro-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 21220369
7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride
CID 163290191
7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14795837
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
7-[(4-aminopiperazin-1-yl)amino]-6-fluoro-8-methoxy-4-oxo-1-phenylquinoline-3-carboxylic acid
CID 142634243
1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid
CID 70458152
7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58967124
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
1-cyclopropyl-6-fluoro-7-(3-fluoro-4-piperazin-1-ylsulfonylphenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 174358802

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (CID 21220335) is 6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is COc1c(-c2ccc3c(c2)CN(C)C3)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12.
What is the InChIKey of 6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QBGLAGVKTUOXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-28-11-15-4-3-14(9-16(15)12-28)22-21(27)10-19-23(25(22)34-2)29(13-20(24(19)31)26(32)33)17-5-7-18(30)8-6-17/h3-10,13,30H,11-12H2,1-2H3,(H,32,33).
What are the key properties of 6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 460.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(4-hydroxyphenyl)-8-methoxy-7-(2-methyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 21220335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).