6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one

C23H24BrNO2 — CID 23060924

IUPAC6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one
SMILESO=c1c2ccc(Br)cc2c(-c2ccccc2)c(CO)n1CC1CCCCC1
InChIInChI=1S/C23H24BrNO2/c24-18-11-12-19-20(13-18)22(17-9-5-2-6-10-17)21(15-26)25(23(19)27)14-16-7-3-1-4-8-16/h2,5-6,9-13,16,26H,1,3-4,7-8,14-15H2
InChIKeyIEFDZKYOMOFCSV-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.50
Rot. Bonds4

About 6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one

6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one (PubChem CID 23060924) has the molecular formula C23H24BrNO2 and a molecular weight of 426.35 g/mol. Its IUPAC name is 6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one
PubChem CID23060924
Molecular FormulaC23H24BrNO2
Molecular Weight426.35 g/mol
Exact Mass425.10
IUPAC Name6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one
SMILESO=c1c2ccc(Br)cc2c(-c2ccccc2)c(CO)n1CC1CCCCC1
InChIInChI=1S/C23H24BrNO2/c24-18-11-12-19-20(13-18)22(17-9-5-2-6-10-17)21(15-26)25(23(19)27)14-16-7-3-1-4-8-16/h2,5-6,9-13,16,26H,1,3-4,7-8,14-15H2
InChIKeyIEFDZKYOMOFCSV-UHFFFAOYSA-N
XLogP5.50
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one?
The IUPAC name of 6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one (CID 23060924) is 6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one.
What is the SMILES notation for 6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one?
The canonical SMILES for 6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one is O=c1c2ccc(Br)cc2c(-c2ccccc2)c(CO)n1CC1CCCCC1.
What is the InChIKey of 6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one?
The InChIKey is IEFDZKYOMOFCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO2/c24-18-11-12-19-20(13-18)22(17-9-5-2-6-10-17)21(15-26)25(23(19)27)14-16-7-3-1-4-8-16/h2,5-6,9-13,16,26H,1,3-4,7-8,14-15H2.
What are the key properties of 6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one?
6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one has a molecular weight of 426.35 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenylisoquinolin-1-one is sourced from PubChem (CID 23060924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).