6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid

C23H24FNO7 — CID 54576312

IUPAC6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid
SMILESCOc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C21H22FNO3.C2H2O4/c1-14-10-15(4-5-19(14)24-2)11-18-17-13-20(25-3)21(26-9-7-22)12-16(17)6-8-23-18;3-1(4)2(5)6/h4-6,8,10,12-13H,7,9,11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyYIPKYYGOQYRLNA-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.66
Rot. Bonds7

About 6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid

6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid (PubChem CID 54576312) has the molecular formula C23H24FNO7 and a molecular weight of 445.44 g/mol. Its IUPAC name is 6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid.

Molecular Properties

Compound Name6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid
PubChem CID54576312
Molecular FormulaC23H24FNO7
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid
SMILESCOc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C21H22FNO3.C2H2O4/c1-14-10-15(4-5-19(14)24-2)11-18-17-13-20(25-3)21(26-9-7-22)12-16(17)6-8-23-18;3-1(4)2(5)6/h4-6,8,10,12-13H,7,9,11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyYIPKYYGOQYRLNA-UHFFFAOYSA-N
XLogP3.66
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid?
The IUPAC name of 6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid (CID 54576312) is 6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid.
What is the SMILES notation for 6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid?
The canonical SMILES for 6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid is COc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1C.O=C(O)C(=O)O.
What is the InChIKey of 6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid?
The InChIKey is YIPKYYGOQYRLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3.C2H2O4/c1-14-10-15(4-5-19(14)24-2)11-18-17-13-20(25-3)21(26-9-7-22)12-16(17)6-8-23-18;3-1(4)2(5)6/h4-6,8,10,12-13H,7,9,11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid?
6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid has a molecular weight of 445.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid is sourced from PubChem (CID 54576312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).