6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one

C20H19BrFNO2 — CID 22176215

IUPAC6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one
SMILESCC(C)Cn1c(CO)c(-c2ccc(F)cc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C20H19BrFNO2/c1-12(2)10-23-18(11-24)19(13-3-6-15(22)7-4-13)17-9-14(21)5-8-16(17)20(23)25/h3-9,12,24H,10-11H2,1-2H3
InChIKeyZGYUBYRQHFJPGQ-UHFFFAOYSA-N
MW404.28 g/mol
LogP4.72
Rot. Bonds4

About 6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one

6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one (PubChem CID 22176215) has the molecular formula C20H19BrFNO2 and a molecular weight of 404.28 g/mol. Its IUPAC name is 6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one
PubChem CID22176215
Molecular FormulaC20H19BrFNO2
Molecular Weight404.28 g/mol
Exact Mass403.06
IUPAC Name6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one
SMILESCC(C)Cn1c(CO)c(-c2ccc(F)cc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C20H19BrFNO2/c1-12(2)10-23-18(11-24)19(13-3-6-15(22)7-4-13)17-9-14(21)5-8-16(17)20(23)25/h3-9,12,24H,10-11H2,1-2H3
InChIKeyZGYUBYRQHFJPGQ-UHFFFAOYSA-N
XLogP4.72
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one?
The IUPAC name of 6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one (CID 22176215) is 6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one.
What is the SMILES notation for 6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one?
The canonical SMILES for 6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one is CC(C)Cn1c(CO)c(-c2ccc(F)cc2)c2cc(Br)ccc2c1=O.
What is the InChIKey of 6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one?
The InChIKey is ZGYUBYRQHFJPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO2/c1-12(2)10-23-18(11-24)19(13-3-6-15(22)7-4-13)17-9-14(21)5-8-16(17)20(23)25/h3-9,12,24H,10-11H2,1-2H3.
What are the key properties of 6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one?
6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one has a molecular weight of 404.28 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one is sourced from PubChem (CID 22176215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).