3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine

C21H21FN4O2 — CID 18693355

IUPAC3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN2COCN=C2N)no1
InChIInChI=1S/C21H21FN4O2/c1-14(16-7-8-18(19(22)9-16)15-5-3-2-4-6-15)20-10-17(25-28-20)11-26-13-27-12-24-21(26)23/h2-10,14H,11-13H2,1H3,(H2,23,24)
InChIKeyWVLYGHCRCSSJLK-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.69
Rot. Bonds5

About 3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine

3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine (PubChem CID 18693355) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine.

Molecular Properties

Compound Name3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine
PubChem CID18693355
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN2COCN=C2N)no1
InChIInChI=1S/C21H21FN4O2/c1-14(16-7-8-18(19(22)9-16)15-5-3-2-4-6-15)20-10-17(25-28-20)11-26-13-27-12-24-21(26)23/h2-10,14H,11-13H2,1H3,(H2,23,24)
InChIKeyWVLYGHCRCSSJLK-UHFFFAOYSA-N
XLogP3.69
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine?
The IUPAC name of 3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine (CID 18693355) is 3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine.
What is the SMILES notation for 3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine?
The canonical SMILES for 3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CN2COCN=C2N)no1.
What is the InChIKey of 3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine?
The InChIKey is WVLYGHCRCSSJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14(16-7-8-18(19(22)9-16)15-5-3-2-4-6-15)20-10-17(25-28-20)11-26-13-27-12-24-21(26)23/h2-10,14H,11-13H2,1H3,(H2,23,24).
What are the key properties of 3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine?
3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine has a molecular weight of 380.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2,6-dihydro-1,3,5-oxadiazin-4-amine is sourced from PubChem (CID 18693355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).