3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one

C20H15ClFN5O2 — CID 142422626

IUPAC3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2ccncc2ncn1Cc1nc(C2CC(F)(c3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C20H15ClFN5O2/c21-14-3-1-13(2-4-14)20(22)7-12(8-20)18-25-17(29-26-18)10-27-11-24-16-9-23-6-5-15(16)19(27)28/h1-6,9,11-12H,7-8,10H2
InChIKeyQTRILORKJOOALG-UHFFFAOYSA-N
MW411.82 g/mol
LogP3.62
Rot. Bonds4

About 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one

3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 142422626) has the molecular formula C20H15ClFN5O2 and a molecular weight of 411.82 g/mol. Its IUPAC name is 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID142422626
Molecular FormulaC20H15ClFN5O2
Molecular Weight411.82 g/mol
Exact Mass411.09
IUPAC Name3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2ccncc2ncn1Cc1nc(C2CC(F)(c3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C20H15ClFN5O2/c21-14-3-1-13(2-4-14)20(22)7-12(8-20)18-25-17(29-26-18)10-27-11-24-16-9-23-6-5-15(16)19(27)28/h1-6,9,11-12H,7-8,10H2
InChIKeyQTRILORKJOOALG-UHFFFAOYSA-N
XLogP3.62
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one (CID 142422626) is 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one is O=c1c2ccncc2ncn1Cc1nc(C2CC(F)(c3ccc(Cl)cc3)C2)no1.
What is the InChIKey of 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QTRILORKJOOALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O2/c21-14-3-1-13(2-4-14)20(22)7-12(8-20)18-25-17(29-26-18)10-27-11-24-16-9-23-6-5-15(16)19(27)28/h1-6,9,11-12H,7-8,10H2.
What are the key properties of 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 411.82 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 142422626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).