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

C19H16ClFN6O3 — CID 134540709

IUPAC3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn(C4CC(F)(c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C19H16ClFN6O3/c1-25-9-22-16-15(25)17(28)26(10-23-16)8-14-24-27(18(29)30-14)13-6-19(21,7-13)11-2-4-12(20)5-3-11/h2-5,9-10,13H,6-8H2,1H3
InChIKeyHBROHCUKWVIOIZ-UHFFFAOYSA-N
MW430.83 g/mol
LogP2.18
Rot. Bonds4

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

3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 134540709) has the molecular formula C19H16ClFN6O3 and a molecular weight of 430.83 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID134540709
Molecular FormulaC19H16ClFN6O3
Molecular Weight430.83 g/mol
Exact Mass430.10
IUPAC Name3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn(C4CC(F)(c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C19H16ClFN6O3/c1-25-9-22-16-15(25)17(28)26(10-23-16)8-14-24-27(18(29)30-14)13-6-19(21,7-13)11-2-4-12(20)5-3-11/h2-5,9-10,13H,6-8H2,1H3
InChIKeyHBROHCUKWVIOIZ-UHFFFAOYSA-N
XLogP2.18
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 134540709) is 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is Cn1cnc2ncn(Cc3nn(C4CC(F)(c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21.
What is the InChIKey of 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is HBROHCUKWVIOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O3/c1-25-9-22-16-15(25)17(28)26(10-23-16)8-14-24-27(18(29)30-14)13-6-19(21,7-13)11-2-4-12(20)5-3-11/h2-5,9-10,13H,6-8H2,1H3.
What are the key properties of 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 430.83 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134540709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).