3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole

C15H17FN4O — CID 60917127

IUPAC3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2nc(CN3CC4CNCC4C3)no2)cc1
InChIInChI=1S/C15H17FN4O/c16-13-3-1-10(2-4-13)15-18-14(19-21-15)9-20-7-11-5-17-6-12(11)8-20/h1-4,11-12,17H,5-9H2
InChIKeyZLLYCICSMYFJPD-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.53
Rot. Bonds3

About 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole

3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 60917127) has the molecular formula C15H17FN4O and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID60917127
Molecular FormulaC15H17FN4O
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC Name3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2nc(CN3CC4CNCC4C3)no2)cc1
InChIInChI=1S/C15H17FN4O/c16-13-3-1-10(2-4-13)15-18-14(19-21-15)9-20-7-11-5-17-6-12(11)8-20/h1-4,11-12,17H,5-9H2
InChIKeyZLLYCICSMYFJPD-UHFFFAOYSA-N
XLogP1.53
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylpyrrolidin-3-amine
CID 103577002
[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-yl]methanol
CID 62370309
5-(4-fluorophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 167279716
5-(4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 43348682
3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole;hydrochloride
CID 120663891
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 42691830
1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 50814431
[(2S)-1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]methanol
CID 79028528
4-methyl-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-amine
CID 103576636
5-(4-methylphenyl)-3-[(3-piperidin-1-ylazetidin-1-yl)methyl]-1,2,4-oxadiazole
CID 91840884
(3aS,6aS)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
CID 162631030
(3R)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-ol
CID 78963885

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole (CID 60917127) is 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole is Fc1ccc(-c2nc(CN3CC4CNCC4C3)no2)cc1.
What is the InChIKey of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is ZLLYCICSMYFJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O/c16-13-3-1-10(2-4-13)15-18-14(19-21-15)9-20-7-11-5-17-6-12(11)8-20/h1-4,11-12,17H,5-9H2.
What are the key properties of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole?
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 288.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 60917127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).