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

C22H21F2NO7 — CID 54576310

IUPAC6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid
SMILESCOc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1F.O=C(O)C(=O)O
InChIInChI=1S/C20H19F2NO3.C2H2O4/c1-24-18-4-3-13(9-16(18)22)10-17-15-12-19(25-2)20(26-8-6-21)11-14(15)5-7-23-17;3-1(4)2(5)6/h3-5,7,9,11-12H,6,8,10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWCKMSFNPVFDJKC-UHFFFAOYSA-N
MW449.41 g/mol
LogP3.49
Rot. Bonds7

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

6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid (PubChem CID 54576310) has the molecular formula C22H21F2NO7 and a molecular weight of 449.41 g/mol. Its IUPAC name is 6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid.

Molecular Properties

Compound Name6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid
PubChem CID54576310
Molecular FormulaC22H21F2NO7
Molecular Weight449.41 g/mol
Exact Mass449.13
IUPAC Name6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid
SMILESCOc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1F.O=C(O)C(=O)O
InChIInChI=1S/C20H19F2NO3.C2H2O4/c1-24-18-4-3-13(9-16(18)22)10-17-15-12-19(25-2)20(26-8-6-21)11-14(15)5-7-23-17;3-1(4)2(5)6/h3-5,7,9,11-12H,6,8,10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWCKMSFNPVFDJKC-UHFFFAOYSA-N
XLogP3.49
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid?
The IUPAC name of 6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid (CID 54576310) is 6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid.
What is the SMILES notation for 6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid?
The canonical SMILES for 6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid is COc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1F.O=C(O)C(=O)O.
What is the InChIKey of 6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid?
The InChIKey is WCKMSFNPVFDJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3.C2H2O4/c1-24-18-4-3-13(9-16(18)22)10-17-15-12-19(25-2)20(26-8-6-21)11-14(15)5-7-23-17;3-1(4)2(5)6/h3-5,7,9,11-12H,6,8,10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid?
6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid has a molecular weight of 449.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid is sourced from PubChem (CID 54576310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).