1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid

C23H24FNO8 — CID 56675680

IUPAC1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid
SMILESCOc1ccc(OC)c(Cc2nccc3cc(OC)c(OCCF)cc23)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H22FNO4.C2H2O4/c1-24-16-4-5-19(25-2)15(10-16)11-18-17-13-21(27-9-7-22)20(26-3)12-14(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)
InChIKeyUKPOPCGUHZXFSY-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.36
Rot. Bonds8

About 1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid

1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid (PubChem CID 56675680) has the molecular formula C23H24FNO8 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid
PubChem CID56675680
Molecular FormulaC23H24FNO8
Molecular Weight461.44 g/mol
Exact Mass461.15
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid
SMILESCOc1ccc(OC)c(Cc2nccc3cc(OC)c(OCCF)cc23)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H22FNO4.C2H2O4/c1-24-16-4-5-19(25-2)15(10-16)11-18-17-13-21(27-9-7-22)20(26-3)12-14(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)
InChIKeyUKPOPCGUHZXFSY-UHFFFAOYSA-N
XLogP3.36
TPSA124.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid with MolForge

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Related Compounds

7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid
CID 54770001
1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
CID 54576314
7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline
CID 54769353
2-(6,7-dimethoxyisoquinolin-1-yl)ethanol
CID 116995192
2-methoxy-6-[(6-methoxyisoquinolin-1-yl)methyl]phenol
CID 626378
2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide
CID 4113180
[2-[(2,5-dimethoxyphenyl)methyl]-3-pyridinyl]methanol
CID 10658939
1-(6,7-dimethoxyisoquinolin-1-yl)-N-methylmethanamine
CID 116995176
1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxyisoquinoline
CID 153397750
2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide
CID 1252374
tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
CID 141101320
N-[2-[(4-chlorophenyl)methyl]-3-pyridinyl]-N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]acetamide
CID 89100637

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid (CID 56675680) is 1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid is COc1ccc(OC)c(Cc2nccc3cc(OC)c(OCCF)cc23)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid?
The InChIKey is UKPOPCGUHZXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4.C2H2O4/c1-24-16-4-5-19(25-2)15(10-16)11-18-17-13-21(27-9-7-22)20(26-3)12-14(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 1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid?
1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid has a molecular weight of 461.44 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid is sourced from PubChem (CID 56675680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).