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

C21H18FN5O4 — CID 91889347

IUPAC3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(-c2noc(-c3nnn4c3COC(c3ccc(F)cc3)C4)n2)cc1OC
InChIInChI=1S/C21H18FN5O4/c1-28-16-8-5-13(9-17(16)29-2)20-23-21(31-25-20)19-15-11-30-18(10-27(15)26-24-19)12-3-6-14(22)7-4-12/h3-9,18H,10-11H2,1-2H3
InChIKeyGJTJBQFDPGKGMP-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.42
Rot. Bonds5

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

3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889347) has the molecular formula C21H18FN5O4 and a molecular weight of 423.40 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889347
Molecular FormulaC21H18FN5O4
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(-c2noc(-c3nnn4c3COC(c3ccc(F)cc3)C4)n2)cc1OC
InChIInChI=1S/C21H18FN5O4/c1-28-16-8-5-13(9-17(16)29-2)20-23-21(31-25-20)19-15-11-30-18(10-27(15)26-24-19)12-3-6-14(22)7-4-12/h3-9,18H,10-11H2,1-2H3
InChIKeyGJTJBQFDPGKGMP-UHFFFAOYSA-N
XLogP3.42
TPSA97.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-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-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889347) is 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1ccc(-c2noc(-c3nnn4c3COC(c3ccc(F)cc3)C4)n2)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is GJTJBQFDPGKGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4/c1-28-16-8-5-13(9-17(16)29-2)20-23-21(31-25-20)19-15-11-30-18(10-27(15)26-24-19)12-3-6-14(22)7-4-12/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 423.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).