1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C18H15ClN6O2 — CID 127031918

IUPAC1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESC/C(=C\c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-14-22-15(27-23-14)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+
InChIKeyILSIWKXOFBZDGE-YRNVUSSQSA-N
MW382.81 g/mol
LogP2.78
Rot. Bonds4

About 1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 127031918) has the molecular formula C18H15ClN6O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is 1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID127031918
Molecular FormulaC18H15ClN6O2
Molecular Weight382.81 g/mol
Exact Mass382.09
IUPAC Name1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESC/C(=C\c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-14-22-15(27-23-14)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+
InChIKeyILSIWKXOFBZDGE-YRNVUSSQSA-N
XLogP2.78
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 127031918) is 1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is C/C(=C\c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is ILSIWKXOFBZDGE-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-14-22-15(27-23-14)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+.
What are the key properties of 1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 382.81 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 127031918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).