ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine

C25H27FN6O — CID 144835192

IUPACethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine
SMILESCC.CCCc1cc2cccc(F)c2c(=O)n1-c1ccccc1.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C18H16FNO.C5H5N5.C2H6/c1-2-7-15-12-13-8-6-11-16(19)17(13)18(21)20(15)14-9-4-3-5-10-14;6-4-3-5(9-1-7-3)10-2-8-4;1-2/h3-6,8-12H,2,7H2,1H3;1-2H,(H3,6,7,8,9,10);1-2H3
InChIKeyVQQVAXIFHCVFJG-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.04
Rot. Bonds3

About ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine

ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine (PubChem CID 144835192) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine.

Molecular Properties

Compound Nameethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine
PubChem CID144835192
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Nameethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine
SMILESCC.CCCc1cc2cccc(F)c2c(=O)n1-c1ccccc1.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C18H16FNO.C5H5N5.C2H6/c1-2-7-15-12-13-8-6-11-16(19)17(13)18(21)20(15)14-9-4-3-5-10-14;6-4-3-5(9-1-7-3)10-2-8-4;1-2/h3-6,8-12H,2,7H2,1H3;1-2H,(H3,6,7,8,9,10);1-2H3
InChIKeyVQQVAXIFHCVFJG-UHFFFAOYSA-N
XLogP5.04
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine?
The IUPAC name of ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine (CID 144835192) is ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine.
What is the SMILES notation for ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine?
The canonical SMILES for ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine is CC.CCCc1cc2cccc(F)c2c(=O)n1-c1ccccc1.Nc1ncnc2nc[nH]c12.
What is the InChIKey of ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine?
The InChIKey is VQQVAXIFHCVFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO.C5H5N5.C2H6/c1-2-7-15-12-13-8-6-11-16(19)17(13)18(21)20(15)14-9-4-3-5-10-14;6-4-3-5(9-1-7-3)10-2-8-4;1-2/h3-6,8-12H,2,7H2,1H3;1-2H,(H3,6,7,8,9,10);1-2H3.
What are the key properties of ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine?
ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine has a molecular weight of 446.53 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine is sourced from PubChem (CID 144835192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).