1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

C20H16BrN3O4 — CID 42765142

IUPAC1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCC1c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C20H16BrN3O4/c21-14-6-3-12(4-7-14)18-22-19(28-23-18)15-2-1-9-24(15)20(25)13-5-8-16-17(10-13)27-11-26-16/h3-8,10,15H,1-2,9,11H2
InChIKeyNIQRLPMYWRPXPQ-UHFFFAOYSA-N
MW442.27 g/mol
LogP4.21
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 42765142) has the molecular formula C20H16BrN3O4 and a molecular weight of 442.27 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID42765142
Molecular FormulaC20H16BrN3O4
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC Name1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCC1c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C20H16BrN3O4/c21-14-6-3-12(4-7-14)18-22-19(28-23-18)15-2-1-9-24(15)20(25)13-5-8-16-17(10-13)27-11-26-16/h3-8,10,15H,1-2,9,11H2
InChIKeyNIQRLPMYWRPXPQ-UHFFFAOYSA-N
XLogP4.21
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760369
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 3466347
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 3557408
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 42765128
(4-chlorophenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4240880
N-(4-bromophenyl)-2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 4239791
1,3-benzodioxol-5-yl-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 7396220
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 42765232
(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 125127342
[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7271165
(3-chlorophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 5040853
(3-chlorophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7225630

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 42765142) is 1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCCC1c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is NIQRLPMYWRPXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4/c21-14-6-3-12(4-7-14)18-22-19(28-23-18)15-2-1-9-24(15)20(25)13-5-8-16-17(10-13)27-11-26-16/h3-8,10,15H,1-2,9,11H2.
What are the key properties of 1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 442.27 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42765142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).