3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one

C24H17BrFNO2 — CID 23060612

IUPAC3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one
SMILESCC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C24H17BrFNO2/c1-15(28)23-22(17-7-3-2-4-8-17)21-13-18(25)10-11-20(21)24(29)27(23)14-16-6-5-9-19(26)12-16/h2-13H,14H2,1H3
InChIKeySATLLWZPZVMPQO-UHFFFAOYSA-N
MW450.31 g/mol
LogP5.82
Rot. Bonds4

About 3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one

3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one (PubChem CID 23060612) has the molecular formula C24H17BrFNO2 and a molecular weight of 450.31 g/mol. Its IUPAC name is 3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one
PubChem CID23060612
Molecular FormulaC24H17BrFNO2
Molecular Weight450.31 g/mol
Exact Mass449.04
IUPAC Name3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one
SMILESCC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C24H17BrFNO2/c1-15(28)23-22(17-7-3-2-4-8-17)21-13-18(25)10-11-20(21)24(29)27(23)14-16-6-5-9-19(26)12-16/h2-13H,14H2,1H3
InChIKeySATLLWZPZVMPQO-UHFFFAOYSA-N
XLogP5.82
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.31
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one?
The IUPAC name of 3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one (CID 23060612) is 3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one is CC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1cccc(F)c1.
What is the InChIKey of 3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one?
The InChIKey is SATLLWZPZVMPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFNO2/c1-15(28)23-22(17-7-3-2-4-8-17)21-13-18(25)10-11-20(21)24(29)27(23)14-16-6-5-9-19(26)12-16/h2-13H,14H2,1H3.
What are the key properties of 3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one?
3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one has a molecular weight of 450.31 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-bromo-2-[(3-fluorophenyl)methyl]-4-phenylisoquinolin-1-one is sourced from PubChem (CID 23060612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).