2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one

C25H22FNO4 — CID 127037096

IUPAC2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(Cc3ccc(OCc4ccc(F)cc4)c(OC)c3)ccc2c1
InChIInChI=1S/C25H22FNO4/c1-29-21-8-9-22-19(14-21)11-12-27(25(22)28)15-18-5-10-23(24(13-18)30-2)31-16-17-3-6-20(26)7-4-17/h3-14H,15-16H2,1-2H3
InChIKeyXGSIBPIDDPLKKW-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.79
Rot. Bonds7

About 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one

2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one (PubChem CID 127037096) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one
PubChem CID127037096
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(Cc3ccc(OCc4ccc(F)cc4)c(OC)c3)ccc2c1
InChIInChI=1S/C25H22FNO4/c1-29-21-8-9-22-19(14-21)11-12-27(25(22)28)15-18-5-10-23(24(13-18)30-2)31-16-17-3-6-20(26)7-4-17/h3-14H,15-16H2,1-2H3
InChIKeyXGSIBPIDDPLKKW-UHFFFAOYSA-N
XLogP4.79
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one (CID 127037096) is 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one is COc1ccc2c(=O)n(Cc3ccc(OCc4ccc(F)cc4)c(OC)c3)ccc2c1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one?
The InChIKey is XGSIBPIDDPLKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c1-29-21-8-9-22-19(14-21)11-12-27(25(22)28)15-18-5-10-23(24(13-18)30-2)31-16-17-3-6-20(26)7-4-17/h3-14H,15-16H2,1-2H3.
What are the key properties of 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one?
2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one has a molecular weight of 419.45 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-methoxyisoquinolin-1-one is sourced from PubChem (CID 127037096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).