1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine

C24H23FN4O2 — CID 87053792

IUPAC1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine
SMILESCC(C)(C)c1ccc(-c2noc(-c3ncn4c3COC(c3ccc(F)cc3)C4)n2)cc1
InChIInChI=1S/C24H23FN4O2/c1-24(2,3)17-8-4-16(5-9-17)22-27-23(31-28-22)21-19-13-30-20(12-29(19)14-26-21)15-6-10-18(25)11-7-15/h4-11,14,20H,12-13H2,1-3H3
InChIKeyJOILAFKHICJTCF-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.31
Rot. Bonds3

About 1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine

1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine (PubChem CID 87053792) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine
PubChem CID87053792
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine
SMILESCC(C)(C)c1ccc(-c2noc(-c3ncn4c3COC(c3ccc(F)cc3)C4)n2)cc1
InChIInChI=1S/C24H23FN4O2/c1-24(2,3)17-8-4-16(5-9-17)22-27-23(31-28-22)21-19-13-30-20(12-29(19)14-26-21)15-6-10-18(25)11-7-15/h4-11,14,20H,12-13H2,1-3H3
InChIKeyJOILAFKHICJTCF-UHFFFAOYSA-N
XLogP5.31
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine?
The IUPAC name of 1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine (CID 87053792) is 1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine is CC(C)(C)c1ccc(-c2noc(-c3ncn4c3COC(c3ccc(F)cc3)C4)n2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine?
The InChIKey is JOILAFKHICJTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-24(2,3)17-8-4-16(5-9-17)22-27-23(31-28-22)21-19-13-30-20(12-29(19)14-26-21)15-6-10-18(25)11-7-15/h4-11,14,20H,12-13H2,1-3H3.
What are the key properties of 1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine?
1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine has a molecular weight of 418.47 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine is sourced from PubChem (CID 87053792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).