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

C19H16ClFN6O2 — CID 142421519

IUPAC1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4CC(F)(c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C19H16ClFN6O2/c1-26-9-22-17-15(26)18(28)27(10-23-17)8-14-24-16(25-29-14)11-6-19(21,7-11)12-2-4-13(20)5-3-12/h2-5,9-11H,6-8H2,1H3
InChIKeyOCRMZDPHJXSESH-UHFFFAOYSA-N
MW414.83 g/mol
LogP2.96
Rot. Bonds4

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

1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142421519) has the molecular formula C19H16ClFN6O2 and a molecular weight of 414.83 g/mol. Its IUPAC name is 1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142421519
Molecular FormulaC19H16ClFN6O2
Molecular Weight414.83 g/mol
Exact Mass414.10
IUPAC Name1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4CC(F)(c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C19H16ClFN6O2/c1-26-9-22-17-15(26)18(28)27(10-23-17)8-14-24-16(25-29-14)11-6-19(21,7-11)12-2-4-13(20)5-3-12/h2-5,9-11H,6-8H2,1H3
InChIKeyOCRMZDPHJXSESH-UHFFFAOYSA-N
XLogP2.96
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142421519) is 1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4CC(F)(c5ccc(Cl)cc5)C4)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is OCRMZDPHJXSESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O2/c1-26-9-22-17-15(26)18(28)27(10-23-17)8-14-24-16(25-29-14)11-6-19(21,7-11)12-2-4-13(20)5-3-12/h2-5,9-11H,6-8H2,1H3.
What are the key properties of 1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 414.83 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142421519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).