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

C20H15ClFN5O2 — CID 99751691

IUPAC(6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc([C@@H]2Cn3nnc(-c4noc(-c5cc(F)ccc5Cl)n4)c3CO2)cc1
InChIInChI=1S/C20H15ClFN5O2/c1-11-2-4-12(5-3-11)17-9-27-16(10-28-17)18(24-26-27)19-23-20(29-25-19)14-8-13(22)6-7-15(14)21/h2-8,17H,9-10H2,1H3/t17-/m0/s1
InChIKeyUVKMIMBCFITVJP-KRWDZBQOSA-N
MW411.82 g/mol
LogP4.37
Rot. Bonds3

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

(6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 99751691) has the molecular formula C20H15ClFN5O2 and a molecular weight of 411.82 g/mol. Its IUPAC name is (6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID99751691
Molecular FormulaC20H15ClFN5O2
Molecular Weight411.82 g/mol
Exact Mass411.09
IUPAC Name(6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc([C@@H]2Cn3nnc(-c4noc(-c5cc(F)ccc5Cl)n4)c3CO2)cc1
InChIInChI=1S/C20H15ClFN5O2/c1-11-2-4-12(5-3-11)17-9-27-16(10-28-17)18(24-26-27)19-23-20(29-25-19)14-8-13(22)6-7-15(14)21/h2-8,17H,9-10H2,1H3/t17-/m0/s1
InChIKeyUVKMIMBCFITVJP-KRWDZBQOSA-N
XLogP4.37
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-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)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 99751691) is (6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is Cc1ccc([C@@H]2Cn3nnc(-c4noc(-c5cc(F)ccc5Cl)n4)c3CO2)cc1.
What is the InChIKey of (6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is UVKMIMBCFITVJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H15ClFN5O2/c1-11-2-4-12(5-3-11)17-9-27-16(10-28-17)18(24-26-27)19-23-20(29-25-19)14-8-13(22)6-7-15(14)21/h2-8,17H,9-10H2,1H3/t17-/m0/s1.
What are the key properties of (6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
(6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 411.82 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[5-(2-chloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 99751691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).