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

C23H23N5O3 — CID 99744219

IUPAC(6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCCOc1ccccc1-c1noc(-c2nnn3c2CO[C@H](c2ccc(C)cc2C)C3)n1
InChIInChI=1S/C23H23N5O3/c1-4-29-19-8-6-5-7-17(19)22-24-23(31-26-22)21-18-13-30-20(12-28(18)27-25-21)16-10-9-14(2)11-15(16)3/h5-11,20H,4,12-13H2,1-3H3/t20-/m0/s1
InChIKeyTXCGNKAYPILSHN-FQEVSTJZSA-N
MW417.47 g/mol
LogP4.28
Rot. Bonds5

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

(6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 99744219) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID99744219
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCCOc1ccccc1-c1noc(-c2nnn3c2CO[C@H](c2ccc(C)cc2C)C3)n1
InChIInChI=1S/C23H23N5O3/c1-4-29-19-8-6-5-7-17(19)22-24-23(31-26-22)21-18-13-30-20(12-28(18)27-25-21)16-10-9-14(2)11-15(16)3/h5-11,20H,4,12-13H2,1-3H3/t20-/m0/s1
InChIKeyTXCGNKAYPILSHN-FQEVSTJZSA-N
XLogP4.28
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-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 (6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 99744219) is (6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is CCOc1ccccc1-c1noc(-c2nnn3c2CO[C@H](c2ccc(C)cc2C)C3)n1.
What is the InChIKey of (6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is TXCGNKAYPILSHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-4-29-19-8-6-5-7-17(19)22-24-23(31-26-22)21-18-13-30-20(12-28(18)27-25-21)16-10-9-14(2)11-15(16)3/h5-11,20H,4,12-13H2,1-3H3/t20-/m0/s1.
What are the key properties of (6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
(6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 417.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 99744219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).