1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one

C25H22FNO5 — CID 134912834

IUPAC1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one
SMILESCOc1ccc(-n2c(-c3ccc(F)cc3)c3c(OC)c(OC)c(OC)cc3cc2=O)cc1
InChIInChI=1S/C25H22FNO5/c1-29-19-11-9-18(10-12-19)27-21(28)14-16-13-20(30-2)24(31-3)25(32-4)22(16)23(27)15-5-7-17(26)8-6-15/h5-14H,1-4H3
InChIKeyKWPOMZRRXXCPDX-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.83
Rot. Bonds6

About 1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one

1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one (PubChem CID 134912834) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one
PubChem CID134912834
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one
SMILESCOc1ccc(-n2c(-c3ccc(F)cc3)c3c(OC)c(OC)c(OC)cc3cc2=O)cc1
InChIInChI=1S/C25H22FNO5/c1-29-19-11-9-18(10-12-19)27-21(28)14-16-13-20(30-2)24(31-3)25(32-4)22(16)23(27)15-5-7-17(26)8-6-15/h5-14H,1-4H3
InChIKeyKWPOMZRRXXCPDX-UHFFFAOYSA-N
XLogP4.83
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one?
The IUPAC name of 1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one (CID 134912834) is 1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one.
What is the SMILES notation for 1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one?
The canonical SMILES for 1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one is COc1ccc(-n2c(-c3ccc(F)cc3)c3c(OC)c(OC)c(OC)cc3cc2=O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one?
The InChIKey is KWPOMZRRXXCPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO5/c1-29-19-11-9-18(10-12-19)27-21(28)14-16-13-20(30-2)24(31-3)25(32-4)22(16)23(27)15-5-7-17(26)8-6-15/h5-14H,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one?
1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one has a molecular weight of 435.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6,7,8-trimethoxy-2-(4-methoxyphenyl)isoquinolin-3-one is sourced from PubChem (CID 134912834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).