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

C20H16FN5O3 — CID 99743992

IUPAC(6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccccc1-c1noc(-c2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)n1
InChIInChI=1S/C20H16FN5O3/c1-27-16-5-3-2-4-14(16)19-22-20(29-24-19)18-15-11-28-17(10-26(15)25-23-18)12-6-8-13(21)9-7-12/h2-9,17H,10-11H2,1H3/t17-/m1/s1
InChIKeyVQNWXSDCNMADGK-QGZVFWFLSA-N
MW393.38 g/mol
LogP3.41
Rot. Bonds4

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

(6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 99743992) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID99743992
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC Name(6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccccc1-c1noc(-c2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)n1
InChIInChI=1S/C20H16FN5O3/c1-27-16-5-3-2-4-14(16)19-22-20(29-24-19)18-15-11-28-17(10-26(15)25-23-18)12-6-8-13(21)9-7-12/h2-9,17H,10-11H2,1H3/t17-/m1/s1
InChIKeyVQNWXSDCNMADGK-QGZVFWFLSA-N
XLogP3.41
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-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 (6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 99743992) is (6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1ccccc1-c1noc(-c2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)n1.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is VQNWXSDCNMADGK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H16FN5O3/c1-27-16-5-3-2-4-14(16)19-22-20(29-24-19)18-15-11-28-17(10-26(15)25-23-18)12-6-8-13(21)9-7-12/h2-9,17H,10-11H2,1H3/t17-/m1/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
(6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 393.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 99743992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).