7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid

C21H19F2NO6 — CID 54770004

IUPAC7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid
SMILESCOc1cc2ccnc(Cc3cccc(F)c3)c2cc1OCCF.O=C(O)C(=O)O
InChIInChI=1S/C19H17F2NO2.C2H2O4/c1-23-18-11-14-5-7-22-17(10-13-3-2-4-15(21)9-13)16(14)12-19(18)24-8-6-20;3-1(4)2(5)6/h2-5,7,9,11-12H,6,8,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyZATKFXIYQNOAHB-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.48
Rot. Bonds6

About 7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid

7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid (PubChem CID 54770004) has the molecular formula C21H19F2NO6 and a molecular weight of 419.38 g/mol. Its IUPAC name is 7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid.

Molecular Properties

Compound Name7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid
PubChem CID54770004
Molecular FormulaC21H19F2NO6
Molecular Weight419.38 g/mol
Exact Mass419.12
IUPAC Name7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid
SMILESCOc1cc2ccnc(Cc3cccc(F)c3)c2cc1OCCF.O=C(O)C(=O)O
InChIInChI=1S/C19H17F2NO2.C2H2O4/c1-23-18-11-14-5-7-22-17(10-13-3-2-4-15(21)9-13)16(14)12-19(18)24-8-6-20;3-1(4)2(5)6/h2-5,7,9,11-12H,6,8,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyZATKFXIYQNOAHB-UHFFFAOYSA-N
XLogP3.48
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid?
The IUPAC name of 7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid (CID 54770004) is 7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid.
What is the SMILES notation for 7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid?
The canonical SMILES for 7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid is COc1cc2ccnc(Cc3cccc(F)c3)c2cc1OCCF.O=C(O)C(=O)O.
What is the InChIKey of 7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid?
The InChIKey is ZATKFXIYQNOAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2.C2H2O4/c1-23-18-11-14-5-7-22-17(10-13-3-2-4-15(21)9-13)16(14)12-19(18)24-8-6-20;3-1(4)2(5)6/h2-5,7,9,11-12H,6,8,10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid?
7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid has a molecular weight of 419.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid is sourced from PubChem (CID 54770004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).