7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid

C23H24FNO7 — CID 54769999

IUPAC7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid
SMILESCOc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C21H22FNO3.C2H2O4/c1-14-10-15(4-5-19(14)24-2)11-18-17-13-21(26-9-7-22)20(25-3)12-16(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)
InChIKeyCLIOLFHGONFSEU-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.66
Rot. Bonds7

About 7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid

7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid (PubChem CID 54769999) has the molecular formula C23H24FNO7 and a molecular weight of 445.44 g/mol. Its IUPAC name is 7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid.

Molecular Properties

Compound Name7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid
PubChem CID54769999
Molecular FormulaC23H24FNO7
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid
SMILESCOc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C21H22FNO3.C2H2O4/c1-14-10-15(4-5-19(14)24-2)11-18-17-13-21(26-9-7-22)20(25-3)12-16(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)
InChIKeyCLIOLFHGONFSEU-UHFFFAOYSA-N
XLogP3.66
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.66
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 7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid?
The IUPAC name of 7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid (CID 54769999) is 7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid.
What is the SMILES notation for 7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid?
The canonical SMILES for 7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid is COc1ccc(Cc2nccc3cc(OC)c(OCCF)cc23)cc1C.O=C(O)C(=O)O.
What is the InChIKey of 7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid?
The InChIKey is CLIOLFHGONFSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3.C2H2O4/c1-14-10-15(4-5-19(14)24-2)11-18-17-13-21(26-9-7-22)20(25-3)12-16(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 7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid?
7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid has a molecular weight of 445.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid is sourced from PubChem (CID 54769999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).