1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one

C26H24FNO2 — CID 138974546

IUPAC1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one
SMILESCCC(=O)CC1c2ccccc2C=C(c2ccc(OC)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C26H24FNO2/c1-3-22(29)17-26-24-7-5-4-6-19(24)16-25(18-8-14-23(30-2)15-9-18)28(26)21-12-10-20(27)11-13-21/h4-16,26H,3,17H2,1-2H3
InChIKeyTZYYIHGFHSRILH-UHFFFAOYSA-N
MW401.48 g/mol
LogP6.26
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one

1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one (PubChem CID 138974546) has the molecular formula C26H24FNO2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one
PubChem CID138974546
Molecular FormulaC26H24FNO2
Molecular Weight401.48 g/mol
Exact Mass401.18
IUPAC Name1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one
SMILESCCC(=O)CC1c2ccccc2C=C(c2ccc(OC)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C26H24FNO2/c1-3-22(29)17-26-24-7-5-4-6-19(24)16-25(18-8-14-23(30-2)15-9-18)28(26)21-12-10-20(27)11-13-21/h4-16,26H,3,17H2,1-2H3
InChIKeyTZYYIHGFHSRILH-UHFFFAOYSA-N
XLogP6.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one (CID 138974546) is 1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one is CCC(=O)CC1c2ccccc2C=C(c2ccc(OC)cc2)N1c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one?
The InChIKey is TZYYIHGFHSRILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO2/c1-3-22(29)17-26-24-7-5-4-6-19(24)16-25(18-8-14-23(30-2)15-9-18)28(26)21-12-10-20(27)11-13-21/h4-16,26H,3,17H2,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one?
1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one has a molecular weight of 401.48 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one is sourced from PubChem (CID 138974546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).