1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid

C20H16FNO6 — CID 22048421

IUPAC1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1ccc(F)c(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C20H16FNO6/c1-26-10-4-5-15(21)13(6-10)19(23)18-12-8-17(28-3)16(27-2)7-11(12)14(9-22-18)20(24)25/h4-9H,1-3H3,(H,24,25)
InChIKeyQZLGWUVXUHSDDH-UHFFFAOYSA-N
MW385.35 g/mol
LogP3.33
Rot. Bonds6

About 1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid

1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid (PubChem CID 22048421) has the molecular formula C20H16FNO6 and a molecular weight of 385.35 g/mol. Its IUPAC name is 1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
PubChem CID22048421
Molecular FormulaC20H16FNO6
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1ccc(F)c(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C20H16FNO6/c1-26-10-4-5-15(21)13(6-10)19(23)18-12-8-17(28-3)16(27-2)7-11(12)14(9-22-18)20(24)25/h4-9H,1-3H3,(H,24,25)
InChIKeyQZLGWUVXUHSDDH-UHFFFAOYSA-N
XLogP3.33
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The IUPAC name of 1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid (CID 22048421) is 1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid is COc1ccc(F)c(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1.
What is the InChIKey of 1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The InChIKey is QZLGWUVXUHSDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO6/c1-26-10-4-5-15(21)13(6-10)19(23)18-12-8-17(28-3)16(27-2)7-11(12)14(9-22-18)20(24)25/h4-9H,1-3H3,(H,24,25).
What are the key properties of 1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid has a molecular weight of 385.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid is sourced from PubChem (CID 22048421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).