3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

C20H15F2N5O3 — CID 91889382

IUPAC3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(C2Cn3nnc(-c4nc(-c5ccc(F)c(F)c5)no4)c3CO2)cc1
InChIInChI=1S/C20H15F2N5O3/c1-28-13-5-2-11(3-6-13)17-9-27-16(10-29-17)18(24-26-27)20-23-19(25-30-20)12-4-7-14(21)15(22)8-12/h2-8,17H,9-10H2,1H3
InChIKeyPJVWFJVJBRAIRB-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.55
Rot. Bonds4

About 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889382) has the molecular formula C20H15F2N5O3 and a molecular weight of 411.37 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889382
Molecular FormulaC20H15F2N5O3
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(C2Cn3nnc(-c4nc(-c5ccc(F)c(F)c5)no4)c3CO2)cc1
InChIInChI=1S/C20H15F2N5O3/c1-28-13-5-2-11(3-6-13)17-9-27-16(10-29-17)18(24-26-27)20-23-19(25-30-20)12-4-7-14(21)15(22)8-12/h2-8,17H,9-10H2,1H3
InChIKeyPJVWFJVJBRAIRB-UHFFFAOYSA-N
XLogP3.55
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889382) is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1ccc(C2Cn3nnc(-c4nc(-c5ccc(F)c(F)c5)no4)c3CO2)cc1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is PJVWFJVJBRAIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3/c1-28-13-5-2-11(3-6-13)17-9-27-16(10-29-17)18(24-26-27)20-23-19(25-30-20)12-4-7-14(21)15(22)8-12/h2-8,17H,9-10H2,1H3.
What are the key properties of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 411.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).