7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one

C18H11Cl2FN4O — CID 135500073

IUPAC7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
SMILESO=c1[nH]c(-c2ccccc2F)nc2ncn(Cc3cccc(Cl)c3Cl)c12
InChIInChI=1S/C18H11Cl2FN4O/c19-12-6-3-4-10(14(12)20)8-25-9-22-17-15(25)18(26)24-16(23-17)11-5-1-2-7-13(11)21/h1-7,9H,8H2,(H,23,24,26)
InChIKeyLSPJOHXEKPICLU-UHFFFAOYSA-N
MW389.22 g/mol
LogP4.28
Rot. Bonds3

About 7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one

7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one (PubChem CID 135500073) has the molecular formula C18H11Cl2FN4O and a molecular weight of 389.22 g/mol. Its IUPAC name is 7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one.

Molecular Properties

Compound Name7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
PubChem CID135500073
Molecular FormulaC18H11Cl2FN4O
Molecular Weight389.22 g/mol
Exact Mass388.03
IUPAC Name7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
SMILESO=c1[nH]c(-c2ccccc2F)nc2ncn(Cc3cccc(Cl)c3Cl)c12
InChIInChI=1S/C18H11Cl2FN4O/c19-12-6-3-4-10(14(12)20)8-25-9-22-17-15(25)18(26)24-16(23-17)11-5-1-2-7-13(11)21/h1-7,9H,8H2,(H,23,24,26)
InChIKeyLSPJOHXEKPICLU-UHFFFAOYSA-N
XLogP4.28
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one?
The IUPAC name of 7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one (CID 135500073) is 7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one.
What is the SMILES notation for 7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one?
The canonical SMILES for 7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one is O=c1[nH]c(-c2ccccc2F)nc2ncn(Cc3cccc(Cl)c3Cl)c12.
What is the InChIKey of 7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one?
The InChIKey is LSPJOHXEKPICLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FN4O/c19-12-6-3-4-10(14(12)20)8-25-9-22-17-15(25)18(26)24-16(23-17)11-5-1-2-7-13(11)21/h1-7,9H,8H2,(H,23,24,26).
What are the key properties of 7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one?
7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one has a molecular weight of 389.22 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3-dichlorophenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one is sourced from PubChem (CID 135500073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).