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

C23H24FNO8 — CID 54576314

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

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

1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid (PubChem CID 54576314) has the molecular formula C23H24FNO8 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid.

Molecular Properties

Compound Name1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
PubChem CID54576314
Molecular FormulaC23H24FNO8
Molecular Weight461.44 g/mol
Exact Mass461.15
IUPAC Name1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
SMILESCOc1cc2ccnc(Cc3ccc(OC)c(OCCF)c3)c2cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H22FNO4.C2H2O4/c1-24-18-5-4-14(11-21(18)27-9-7-22)10-17-16-13-20(26-3)19(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)
InChIKeyGSHGWJGHTLCIDR-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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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid
CID 56675680
7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid
CID 54770001
1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxyisoquinoline
CID 153397750
4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxybenzaldehyde
CID 135290952
7-(2-fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline
CID 54769353
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-8-ol
CID 174897371
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate
CID 71315397
2-(6,7-dimethoxyisoquinolin-1-yl)ethanol
CID 116995192
5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid
CID 24837672
6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline
CID 150556575
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride
CID 69459631
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide
CID 101255865

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid?
The IUPAC name of 1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid (CID 54576314) is 1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid.
What is the SMILES notation for 1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid?
The canonical SMILES for 1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid is COc1cc2ccnc(Cc3ccc(OC)c(OCCF)c3)c2cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid?
The InChIKey is GSHGWJGHTLCIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4.C2H2O4/c1-24-18-5-4-14(11-21(18)27-9-7-22)10-17-16-13-20(26-3)19(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-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid?
1-[[3-(2-fluoroethoxy)-4-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-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid is sourced from PubChem (CID 54576314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).