2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione

C21H16ClFN4O3 — CID 142422271

IUPAC2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione
SMILESO=c1c2cccc(=O)n2ccn1Cc1nc(C2CC(F)(c3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C21H16ClFN4O3/c22-15-6-4-14(5-7-15)21(23)10-13(11-21)19-24-17(30-25-19)12-26-8-9-27-16(20(26)29)2-1-3-18(27)28/h1-9,13H,10-12H2
InChIKeyJYMGYVCGGDSUSP-UHFFFAOYSA-N
MW426.84 g/mol
LogP3.29
Rot. Bonds4

About 2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione

2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 142422271) has the molecular formula C21H16ClFN4O3 and a molecular weight of 426.84 g/mol. Its IUPAC name is 2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione
PubChem CID142422271
Molecular FormulaC21H16ClFN4O3
Molecular Weight426.84 g/mol
Exact Mass426.09
IUPAC Name2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione
SMILESO=c1c2cccc(=O)n2ccn1Cc1nc(C2CC(F)(c3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C21H16ClFN4O3/c22-15-6-4-14(5-7-15)21(23)10-13(11-21)19-24-17(30-25-19)12-26-8-9-27-16(20(26)29)2-1-3-18(27)28/h1-9,13H,10-12H2
InChIKeyJYMGYVCGGDSUSP-UHFFFAOYSA-N
XLogP3.29
TPSA82.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione (CID 142422271) is 2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione is O=c1c2cccc(=O)n2ccn1Cc1nc(C2CC(F)(c3ccc(Cl)cc3)C2)no1.
What is the InChIKey of 2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is JYMGYVCGGDSUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3/c22-15-6-4-14(5-7-15)21(23)10-13(11-21)19-24-17(30-25-19)12-26-8-9-27-16(20(26)29)2-1-3-18(27)28/h1-9,13H,10-12H2.
What are the key properties of 2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione?
2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 426.84 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 142422271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).