6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one

C18H13BrFNO — CID 155046677

IUPAC6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one
SMILESC=C(C)c1cn(-c2cccc(F)c2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H13BrFNO/c1-11(2)17-10-21(14-5-3-4-13(20)9-14)18(22)15-7-6-12(19)8-16(15)17/h3-10H,1H2,2H3
InChIKeyDOXUOGZXZWFRJB-UHFFFAOYSA-N
MW358.21 g/mol
LogP4.93
Rot. Bonds2

About 6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one

6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one (PubChem CID 155046677) has the molecular formula C18H13BrFNO and a molecular weight of 358.21 g/mol. Its IUPAC name is 6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one
PubChem CID155046677
Molecular FormulaC18H13BrFNO
Molecular Weight358.21 g/mol
Exact Mass357.02
IUPAC Name6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one
SMILESC=C(C)c1cn(-c2cccc(F)c2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H13BrFNO/c1-11(2)17-10-21(14-5-3-4-13(20)9-14)18(22)15-7-6-12(19)8-16(15)17/h3-10H,1H2,2H3
InChIKeyDOXUOGZXZWFRJB-UHFFFAOYSA-N
XLogP4.93
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 838389
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1-{4-[4-(4-Bromobenzoyl)piperazin-1-yl]-3-fluorophenyl}butan-1-one
CID 613159
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CID 789110
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1-{4-[4-(4-Bromobenzoyl)piperazin-1-yl]-3-fluorophenyl}propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
The IUPAC name of 6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one (CID 155046677) is 6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one.
What is the SMILES notation for 6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
The canonical SMILES for 6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one is C=C(C)c1cn(-c2cccc(F)c2)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
The InChIKey is DOXUOGZXZWFRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFNO/c1-11(2)17-10-21(14-5-3-4-13(20)9-14)18(22)15-7-6-12(19)8-16(15)17/h3-10H,1H2,2H3.
What are the key properties of 6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one has a molecular weight of 358.21 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one is sourced from PubChem (CID 155046677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).