8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one

C15H12ClFN2O — CID 56942894

IUPAC8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one
SMILESCc1ccncc1N1CCc2ccc(F)c(Cl)c2C1=O
InChIInChI=1S/C15H12ClFN2O/c1-9-4-6-18-8-12(9)19-7-5-10-2-3-11(17)14(16)13(10)15(19)20/h2-4,6,8H,5,7H2,1H3
InChIKeyWFOZMDWGNMXUQA-UHFFFAOYSA-N
MW290.73 g/mol
LogP3.39
Rot. Bonds1

About 8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one

8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 56942894) has the molecular formula C15H12ClFN2O and a molecular weight of 290.73 g/mol. Its IUPAC name is 8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one
PubChem CID56942894
Molecular FormulaC15H12ClFN2O
Molecular Weight290.73 g/mol
Exact Mass290.06
IUPAC Name8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one
SMILESCc1ccncc1N1CCc2ccc(F)c(Cl)c2C1=O
InChIInChI=1S/C15H12ClFN2O/c1-9-4-6-18-8-12(9)19-7-5-10-2-3-11(17)14(16)13(10)15(19)20/h2-4,6,8H,5,7H2,1H3
InChIKeyWFOZMDWGNMXUQA-UHFFFAOYSA-N
XLogP3.39
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one (CID 56942894) is 8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one is Cc1ccncc1N1CCc2ccc(F)c(Cl)c2C1=O.
What is the InChIKey of 8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is WFOZMDWGNMXUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O/c1-9-4-6-18-8-12(9)19-7-5-10-2-3-11(17)14(16)13(10)15(19)20/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one?
8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 290.73 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-2-(4-methyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 56942894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).