5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole

C16H16ClN3O — CID 133323032

IUPAC5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc(N3CC4CC=CCC4C3)n2)c1
InChIInChI=1S/C16H16ClN3O/c17-14-7-3-6-11(8-14)15-18-16(21-19-15)20-9-12-4-1-2-5-13(12)10-20/h1-3,6-8,12-13H,4-5,9-10H2
InChIKeyDQAGUNPYQBWCGF-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.79
Rot. Bonds2

About 5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole

5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 133323032) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
PubChem CID133323032
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc(N3CC4CC=CCC4C3)n2)c1
InChIInChI=1S/C16H16ClN3O/c17-14-7-3-6-11(8-14)15-18-16(21-19-15)20-9-12-4-1-2-5-13(12)10-20/h1-3,6-8,12-13H,4-5,9-10H2
InChIKeyDQAGUNPYQBWCGF-UHFFFAOYSA-N
XLogP3.79
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 133282203
6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 127470154
[(2S,4S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidin-2-yl]methanol
CID 128979619
3-[[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-methylamino]propan-1-ol
CID 133315358
3-(3-chlorophenyl)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1,2,4-oxadiazole
CID 133282480
(2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide
CID 120928920
3-(3-chlorophenyl)-5-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1,2,4-oxadiazole
CID 133281508
2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 133333645
2-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 128961180
5-(azetidin-3-ylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 64612280
5-[1-(benzenesulfonyl)azetidin-3-yl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 121095496
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095143

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole (CID 133323032) is 5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole is Clc1cccc(-c2noc(N3CC4CC=CCC4C3)n2)c1.
What is the InChIKey of 5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is DQAGUNPYQBWCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-14-7-3-6-11(8-14)15-18-16(21-19-15)20-9-12-4-1-2-5-13(12)10-20/h1-3,6-8,12-13H,4-5,9-10H2.
What are the key properties of 5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole?
5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 301.78 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 133323032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).