3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one

C15H9BrFNO — CID 90203229

IUPAC3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2)cc2c(F)cccc12
InChIInChI=1S/C15H9BrFNO/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,(H,18,19)
InChIKeyFRLYFKVBBUZXHD-UHFFFAOYSA-N
MW318.15 g/mol
LogP4.10
Rot. Bonds1

About 3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one

3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one (PubChem CID 90203229) has the molecular formula C15H9BrFNO and a molecular weight of 318.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one
PubChem CID90203229
Molecular FormulaC15H9BrFNO
Molecular Weight318.15 g/mol
Exact Mass316.99
IUPAC Name3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2)cc2c(F)cccc12
InChIInChI=1S/C15H9BrFNO/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,(H,18,19)
InChIKeyFRLYFKVBBUZXHD-UHFFFAOYSA-N
XLogP4.10
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

13-Fluoro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190931
14-Fluoro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190932
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3-(aminomethyl)-7-bromo-2H-isoquinolin-1-one
CID 84634843
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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one (CID 90203229) is 3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one is O=c1[nH]c(-c2ccc(Br)cc2)cc2c(F)cccc12.
What is the InChIKey of 3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one?
The InChIKey is FRLYFKVBBUZXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one?
3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one has a molecular weight of 318.15 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 90203229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).