1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid

C20H15F2NO6 — CID 22048440

IUPAC1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3c(F)ccc(OC)c3F)c2cc1OC
InChIInChI=1S/C20H15F2NO6/c1-27-13-5-4-12(21)16(17(13)22)19(24)18-10-7-15(29-3)14(28-2)6-9(10)11(8-23-18)20(25)26/h4-8H,1-3H3,(H,25,26)
InChIKeyJKXXETLOZUYDQA-UHFFFAOYSA-N
MW403.34 g/mol
LogP3.47
Rot. Bonds6

About 1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid

1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid (PubChem CID 22048440) has the molecular formula C20H15F2NO6 and a molecular weight of 403.34 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
PubChem CID22048440
Molecular FormulaC20H15F2NO6
Molecular Weight403.34 g/mol
Exact Mass403.09
IUPAC Name1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3c(F)ccc(OC)c3F)c2cc1OC
InChIInChI=1S/C20H15F2NO6/c1-27-13-5-4-12(21)16(17(13)22)19(24)18-10-7-15(29-3)14(28-2)6-9(10)11(8-23-18)20(25)26/h4-8H,1-3H3,(H,25,26)
InChIKeyJKXXETLOZUYDQA-UHFFFAOYSA-N
XLogP3.47
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The IUPAC name of 1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid (CID 22048440) is 1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid is COc1cc2c(C(=O)O)cnc(C(=O)c3c(F)ccc(OC)c3F)c2cc1OC.
What is the InChIKey of 1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The InChIKey is JKXXETLOZUYDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO6/c1-27-13-5-4-12(21)16(17(13)22)19(24)18-10-7-15(29-3)14(28-2)6-9(10)11(8-23-18)20(25)26/h4-8H,1-3H3,(H,25,26).
What are the key properties of 1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid has a molecular weight of 403.34 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid is sourced from PubChem (CID 22048440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).