1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid

C17H11F2NO3 — CID 67961332

IUPAC1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid
SMILESCOc1cnc(-c2c(F)cccc2F)c2cc(C(=O)O)ccc12
InChIInChI=1S/C17H11F2NO3/c1-23-14-8-20-16(15-12(18)3-2-4-13(15)19)11-7-9(17(21)22)5-6-10(11)14/h2-8H,1H3,(H,21,22)
InChIKeyRJFQCITWPSLBLT-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.89
Rot. Bonds3

About 1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid

1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid (PubChem CID 67961332) has the molecular formula C17H11F2NO3 and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid
PubChem CID67961332
Molecular FormulaC17H11F2NO3
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid
SMILESCOc1cnc(-c2c(F)cccc2F)c2cc(C(=O)O)ccc12
InChIInChI=1S/C17H11F2NO3/c1-23-14-8-20-16(15-12(18)3-2-4-13(15)19)11-7-9(17(21)22)5-6-10(11)14/h2-8H,1H3,(H,21,22)
InChIKeyRJFQCITWPSLBLT-UHFFFAOYSA-N
XLogP3.89
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-Methoxyphenyl)isoquinolin-4-yl]methyl 4-tert-butylbenzoate
CID 44142544
[3-(3-Methoxyphenyl)isoquinolin-4-yl]methyl 4-fluorobenzoate
CID 44142547
N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide
CID 50923583
US10752596, Example 140
CID 138532240
US10752596, Example 141
CID 138532241
US10752596, Example 68
CID 138532306
US10752596, Example 106
CID 138532317
US10752596, Example 109
CID 138532318
US10752596, Example 107
CID 138532322
US10752596, Example 130
CID 138532324
US10752596, Example 129
CID 138532327
US10752596, Example 135
CID 138532330

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid?
The IUPAC name of 1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid (CID 67961332) is 1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid?
The canonical SMILES for 1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid is COc1cnc(-c2c(F)cccc2F)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid?
The InChIKey is RJFQCITWPSLBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO3/c1-23-14-8-20-16(15-12(18)3-2-4-13(15)19)11-7-9(17(21)22)5-6-10(11)14/h2-8H,1H3,(H,21,22).
What are the key properties of 1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid?
1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid has a molecular weight of 315.28 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxylic acid is sourced from PubChem (CID 67961332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).