2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine

C22H17F3N6O — CID 144835127

IUPAC2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine
SMILESCCc1cc2cccc(F)c2c(=O)n1-c1cccc(F)c1F.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C17H12F3NO.C5H5N5/c1-2-11-9-10-5-3-6-12(18)15(10)17(22)21(11)14-8-4-7-13(19)16(14)20;6-4-3-5(9-1-7-3)10-2-8-4/h3-9H,2H2,1H3;1-2H,(H3,6,7,8,9,10)
InChIKeyQUNBYFYJBHKRDK-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.91
Rot. Bonds2

About 2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine

2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine (PubChem CID 144835127) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine
PubChem CID144835127
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine
SMILESCCc1cc2cccc(F)c2c(=O)n1-c1cccc(F)c1F.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C17H12F3NO.C5H5N5/c1-2-11-9-10-5-3-6-12(18)15(10)17(22)21(11)14-8-4-7-13(19)16(14)20;6-4-3-5(9-1-7-3)10-2-8-4/h3-9H,2H2,1H3;1-2H,(H3,6,7,8,9,10)
InChIKeyQUNBYFYJBHKRDK-UHFFFAOYSA-N
XLogP3.91
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine?
The IUPAC name of 2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine (CID 144835127) is 2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine.
What is the SMILES notation for 2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine?
The canonical SMILES for 2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine is CCc1cc2cccc(F)c2c(=O)n1-c1cccc(F)c1F.Nc1ncnc2nc[nH]c12.
What is the InChIKey of 2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine?
The InChIKey is QUNBYFYJBHKRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO.C5H5N5/c1-2-11-9-10-5-3-6-12(18)15(10)17(22)21(11)14-8-4-7-13(19)16(14)20;6-4-3-5(9-1-7-3)10-2-8-4/h3-9H,2H2,1H3;1-2H,(H3,6,7,8,9,10).
What are the key properties of 2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine?
2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine has a molecular weight of 438.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine is sourced from PubChem (CID 144835127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).