1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid

C23H24FNO8 — CID 54576316

IUPAC1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
SMILESCOc1cc2ccnc(Cc3ccc(OCCF)c(OC)c3)c2cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H22FNO4.C2H2O4/c1-24-19-11-14(4-5-18(19)27-9-7-22)10-17-16-13-21(26-3)20(25-2)12-15(16)6-8-23-17;3-1(4)2(5)6/h4-6,8,11-13H,7,9-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDBRVTFPQWYWJMY-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.36
Rot. Bonds8

About 1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid

1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid (PubChem CID 54576316) has the molecular formula C23H24FNO8 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid.

Molecular Properties

Compound Name1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
PubChem CID54576316
Molecular FormulaC23H24FNO8
Molecular Weight461.44 g/mol
Exact Mass461.15
IUPAC Name1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
SMILESCOc1cc2ccnc(Cc3ccc(OCCF)c(OC)c3)c2cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H22FNO4.C2H2O4/c1-24-19-11-14(4-5-18(19)27-9-7-22)10-17-16-13-21(26-3)20(25-2)12-15(16)6-8-23-17;3-1(4)2(5)6/h4-6,8,11-13H,7,9-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDBRVTFPQWYWJMY-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid?
The IUPAC name of 1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid (CID 54576316) is 1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid.
What is the SMILES notation for 1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid?
The canonical SMILES for 1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid is COc1cc2ccnc(Cc3ccc(OCCF)c(OC)c3)c2cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid?
The InChIKey is DBRVTFPQWYWJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4.C2H2O4/c1-24-19-11-14(4-5-18(19)27-9-7-22)10-17-16-13-21(26-3)20(25-2)12-15(16)6-8-23-17;3-1(4)2(5)6/h4-6,8,11-13H,7,9-10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid?
1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;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-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid is sourced from PubChem (CID 54576316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).