4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one

C30H18Br2F2N2O4 — CID 158983207

IUPAC4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one
SMILESO=c1c2ccc(O)cc2c(Br)cn1-c1ccc(F)cc1.O=c1c2ccc(O)cc2c(Br)cn1-c1ccc(F)cc1
InChIInChI=1S/2C15H9BrFNO2/c2*16-14-8-18(10-3-1-9(17)2-4-10)15(20)12-6-5-11(19)7-13(12)14/h2*1-8,19H
InChIKeyJPGGRMKESLTCLH-UHFFFAOYSA-N
MW668.29 g/mol
LogP7.20
Rot. Bonds2

About 4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one

4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one (PubChem CID 158983207) has the molecular formula C30H18Br2F2N2O4 and a molecular weight of 668.29 g/mol. Its IUPAC name is 4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one
PubChem CID158983207
Molecular FormulaC30H18Br2F2N2O4
Molecular Weight668.29 g/mol
Exact Mass665.96
IUPAC Name4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one
SMILESO=c1c2ccc(O)cc2c(Br)cn1-c1ccc(F)cc1.O=c1c2ccc(O)cc2c(Br)cn1-c1ccc(F)cc1
InChIInChI=1S/2C15H9BrFNO2/c2*16-14-8-18(10-3-1-9(17)2-4-10)15(20)12-6-5-11(19)7-13(12)14/h2*1-8,19H
InChIKeyJPGGRMKESLTCLH-UHFFFAOYSA-N
XLogP7.20
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.29
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one?
The IUPAC name of 4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one (CID 158983207) is 4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one.
What is the SMILES notation for 4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one?
The canonical SMILES for 4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one is O=c1c2ccc(O)cc2c(Br)cn1-c1ccc(F)cc1.O=c1c2ccc(O)cc2c(Br)cn1-c1ccc(F)cc1.
What is the InChIKey of 4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one?
The InChIKey is JPGGRMKESLTCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H9BrFNO2/c2*16-14-8-18(10-3-1-9(17)2-4-10)15(20)12-6-5-11(19)7-13(12)14/h2*1-8,19H.
What are the key properties of 4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one?
4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one has a molecular weight of 668.29 g/mol, XLogP of 7.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one is sourced from PubChem (CID 158983207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).