1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid

C17H10F3NO3 — CID 4101882

IUPAC1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)10-4-3-5-11(8-10)21-9-14(16(23)24)12-6-1-2-7-13(12)15(21)22/h1-9H,(H,23,24)
InChIKeyAZWXESVHQSPTPJ-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.71
Rot. Bonds2

About 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid

1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid (PubChem CID 4101882) has the molecular formula C17H10F3NO3 and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
PubChem CID4101882
Molecular FormulaC17H10F3NO3
Molecular Weight333.27 g/mol
Exact Mass333.06
IUPAC Name1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)10-4-3-5-11(8-10)21-9-14(16(23)24)12-6-1-2-7-13(12)15(21)22/h1-9H,(H,23,24)
InChIKeyAZWXESVHQSPTPJ-UHFFFAOYSA-N
XLogP3.71
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 14891662
2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3613859
(4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 53092886
2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 82362503
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 177224176
2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 176715982
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid
CID 71691548
5-hydroxy-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70267707
4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid
CID 3441244
5-bromo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 143779393
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid (CID 4101882) is 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid is O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12.
What is the InChIKey of 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid?
The InChIKey is AZWXESVHQSPTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO3/c18-17(19,20)10-4-3-5-11(8-10)21-9-14(16(23)24)12-6-1-2-7-13(12)15(21)22/h1-9H,(H,23,24).
What are the key properties of 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid?
1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid has a molecular weight of 333.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 4101882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).