2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid

C20H19FN2O4 — CID 156880383

IUPAC2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid
SMILESCOc1ccc2c(-c3ccc(F)cc3)c(N(C)C)nc(OCC(=O)O)c2c1
InChIInChI=1S/C20H19FN2O4/c1-23(2)19-18(12-4-6-13(21)7-5-12)15-9-8-14(26-3)10-16(15)20(22-19)27-11-17(24)25/h4-10H,11H2,1-3H3,(H,24,25)
InChIKeyLLGJWKMTWREFDF-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.58
Rot. Bonds6

About 2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid

2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid (PubChem CID 156880383) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid
PubChem CID156880383
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid
SMILESCOc1ccc2c(-c3ccc(F)cc3)c(N(C)C)nc(OCC(=O)O)c2c1
InChIInChI=1S/C20H19FN2O4/c1-23(2)19-18(12-4-6-13(21)7-5-12)15-9-8-14(26-3)10-16(15)20(22-19)27-11-17(24)25/h4-10H,11H2,1-3H3,(H,24,25)
InChIKeyLLGJWKMTWREFDF-UHFFFAOYSA-N
XLogP3.58
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid?
The IUPAC name of 2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid (CID 156880383) is 2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid?
The canonical SMILES for 2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid is COc1ccc2c(-c3ccc(F)cc3)c(N(C)C)nc(OCC(=O)O)c2c1.
What is the InChIKey of 2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid?
The InChIKey is LLGJWKMTWREFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-23(2)19-18(12-4-6-13(21)7-5-12)15-9-8-14(26-3)10-16(15)20(22-19)27-11-17(24)25/h4-10H,11H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid?
2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid has a molecular weight of 370.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid is sourced from PubChem (CID 156880383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).