3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine

C23H19F3N6O — CID 144514682

IUPAC3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine
SMILESCCc1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C18H14F3NO.C5H5N5/c1-2-13-11-12-7-6-10-15(18(19,20)21)16(12)17(23)22(13)14-8-4-3-5-9-14;6-4-3-5(9-1-7-3)10-2-8-4/h3-11H,2H2,1H3;1-2H,(H3,6,7,8,9,10)
InChIKeyMTVVKJAYLBSOTE-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.51
Rot. Bonds2

About 3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine

3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine (PubChem CID 144514682) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine.

Molecular Properties

Compound Name3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine
PubChem CID144514682
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine
SMILESCCc1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C18H14F3NO.C5H5N5/c1-2-13-11-12-7-6-10-15(18(19,20)21)16(12)17(23)22(13)14-8-4-3-5-9-14;6-4-3-5(9-1-7-3)10-2-8-4/h3-11H,2H2,1H3;1-2H,(H3,6,7,8,9,10)
InChIKeyMTVVKJAYLBSOTE-UHFFFAOYSA-N
XLogP4.51
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine
CID 144835055
ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine
CID 144835192
2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine
CID 144835127
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;2-fluoro-7H-purin-6-amine
CID 144620561
8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine
CID 144835466
8-chloro-2-(3,5-difluorophenyl)-3-propylisoquinolin-1-one;7H-purin-6-amine
CID 144835114
6-fluoro-3-phenyl-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835033
5-chloro-2-ethyl-6-fluoro-3-phenylquinazolin-4-one;7H-purin-6-amine
CID 144835105
3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine
CID 144835464
3-(3-chlorophenyl)-6-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835156
3-(3,5-difluorophenyl)-6-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835371
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
CID 144514649

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine?
The IUPAC name of 3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine (CID 144514682) is 3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine.
What is the SMILES notation for 3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine?
The canonical SMILES for 3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine is CCc1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Nc1ncnc2nc[nH]c12.
What is the InChIKey of 3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine?
The InChIKey is MTVVKJAYLBSOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO.C5H5N5/c1-2-13-11-12-7-6-10-15(18(19,20)21)16(12)17(23)22(13)14-8-4-3-5-9-14;6-4-3-5(9-1-7-3)10-2-8-4/h3-11H,2H2,1H3;1-2H,(H3,6,7,8,9,10).
What are the key properties of 3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine?
3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine has a molecular weight of 452.44 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine is sourced from PubChem (CID 144514682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).