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

C21H18ClN5O3 — CID 99751708

IUPAC(6R)-3-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(Cl)cc1-c1nc(-c2nnn3c2CO[C@H](c2ccc(C)cc2)C3)no1
InChIInChI=1S/C21H18ClN5O3/c1-12-3-5-13(6-4-12)18-10-27-16(11-29-18)19(24-26-27)20-23-21(30-25-20)15-9-14(22)7-8-17(15)28-2/h3-9,18H,10-11H2,1-2H3/t18-/m0/s1
InChIKeyXUNVYGZECSRRGH-SFHVURJKSA-N
MW423.86 g/mol
LogP4.24
Rot. Bonds4

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

(6R)-3-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 99751708) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is (6R)-3-[5-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID99751708
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name(6R)-3-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(Cl)cc1-c1nc(-c2nnn3c2CO[C@H](c2ccc(C)cc2)C3)no1
InChIInChI=1S/C21H18ClN5O3/c1-12-3-5-13(6-4-12)18-10-27-16(11-29-18)19(24-26-27)20-23-21(30-25-20)15-9-14(22)7-8-17(15)28-2/h3-9,18H,10-11H2,1-2H3/t18-/m0/s1
InChIKeyXUNVYGZECSRRGH-SFHVURJKSA-N
XLogP4.24
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6R)-3-[5-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 99751708) is (6R)-3-[5-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1ccc(Cl)cc1-c1nc(-c2nnn3c2CO[C@H](c2ccc(C)cc2)C3)no1.
What is the InChIKey of (6R)-3-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is XUNVYGZECSRRGH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-12-3-5-13(6-4-12)18-10-27-16(11-29-18)19(24-26-27)20-23-21(30-25-20)15-9-14(22)7-8-17(15)28-2/h3-9,18H,10-11H2,1-2H3/t18-/m0/s1.
What are the key properties of (6R)-3-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
(6R)-3-[5-(5-chloro-2-methoxyphenyl)-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 423.86 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[5-(5-chloro-2-methoxyphenyl)-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 99751708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).