3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine

C22H19FN6O — CID 144835055

IUPAC3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine
SMILESCCc1cc2cccc(F)c2c(=O)n1-c1ccccc1.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C17H14FNO.C5H5N5/c1-2-13-11-12-7-6-10-15(18)16(12)17(20)19(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)
InChIKeyUFRUNDUTWKBMQH-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.63
Rot. Bonds2

About 3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine

3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine (PubChem CID 144835055) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine.

Molecular Properties

Compound Name3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine
PubChem CID144835055
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine
SMILESCCc1cc2cccc(F)c2c(=O)n1-c1ccccc1.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C17H14FNO.C5H5N5/c1-2-13-11-12-7-6-10-15(18)16(12)17(20)19(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)
InChIKeyUFRUNDUTWKBMQH-UHFFFAOYSA-N
XLogP3.63
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine with MolForge

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Related Compounds

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
3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine
CID 144514682
8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine
CID 144835466
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;2-fluoro-7H-purin-6-amine
CID 144620561
5-chloro-2-ethyl-6-fluoro-3-phenylquinazolin-4-one;7H-purin-6-amine
CID 144835105
8-chloro-2-(3,5-difluorophenyl)-3-propylisoquinolin-1-one;7H-purin-6-amine
CID 144835114
3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine
CID 144835464
6-fluoro-3-phenyl-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835033
3-(2,3-difluorophenyl)-5-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835287
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine?
The IUPAC name of 3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine (CID 144835055) is 3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine.
What is the SMILES notation for 3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine?
The canonical SMILES for 3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine is CCc1cc2cccc(F)c2c(=O)n1-c1ccccc1.Nc1ncnc2nc[nH]c12.
What is the InChIKey of 3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine?
The InChIKey is UFRUNDUTWKBMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO.C5H5N5/c1-2-13-11-12-7-6-10-15(18)16(12)17(20)19(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-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine?
3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine has a molecular weight of 402.43 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine is sourced from PubChem (CID 144835055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).