8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine

C22H16ClF3N6O — CID 144835466

IUPAC8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine
SMILESCCc1cc2ccc(F)c(Cl)c2c(=O)n1-c1cc(F)cc(F)c1.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C17H11ClF3NO.C5H5N5/c1-2-12-5-9-3-4-14(21)16(18)15(9)17(23)22(12)13-7-10(19)6-11(20)8-13;6-4-3-5(9-1-7-3)10-2-8-4/h3-8H,2H2,1H3;1-2H,(H3,6,7,8,9,10)
InChIKeyATRRZRBQHXFZOF-UHFFFAOYSA-N
MW472.86 g/mol
LogP4.56
Rot. Bonds2

About 8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine

8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine (PubChem CID 144835466) has the molecular formula C22H16ClF3N6O and a molecular weight of 472.86 g/mol. Its IUPAC name is 8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine.

Molecular Properties

Compound Name8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine
PubChem CID144835466
Molecular FormulaC22H16ClF3N6O
Molecular Weight472.86 g/mol
Exact Mass472.10
IUPAC Name8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine
SMILESCCc1cc2ccc(F)c(Cl)c2c(=O)n1-c1cc(F)cc(F)c1.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C17H11ClF3NO.C5H5N5/c1-2-12-5-9-3-4-14(21)16(18)15(9)17(23)22(12)13-7-10(19)6-11(20)8-13;6-4-3-5(9-1-7-3)10-2-8-4/h3-8H,2H2,1H3;1-2H,(H3,6,7,8,9,10)
InChIKeyATRRZRBQHXFZOF-UHFFFAOYSA-N
XLogP4.56
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.86
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine?
The IUPAC name of 8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine (CID 144835466) is 8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine.
What is the SMILES notation for 8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine?
The canonical SMILES for 8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine is CCc1cc2ccc(F)c(Cl)c2c(=O)n1-c1cc(F)cc(F)c1.Nc1ncnc2nc[nH]c12.
What is the InChIKey of 8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine?
The InChIKey is ATRRZRBQHXFZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO.C5H5N5/c1-2-12-5-9-3-4-14(21)16(18)15(9)17(23)22(12)13-7-10(19)6-11(20)8-13;6-4-3-5(9-1-7-3)10-2-8-4/h3-8H,2H2,1H3;1-2H,(H3,6,7,8,9,10).
What are the key properties of 8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine?
8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine has a molecular weight of 472.86 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine is sourced from PubChem (CID 144835466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).