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

C20H18BrN3O3 — CID 3931126

IUPAC(3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(-c2noc(C3CCCN3C(=O)c3cccc(Br)c3)n2)c1
InChIInChI=1S/C20H18BrN3O3/c1-26-16-8-3-5-13(12-16)18-22-19(27-23-18)17-9-4-10-24(17)20(25)14-6-2-7-15(21)11-14/h2-3,5-8,11-12,17H,4,9-10H2,1H3
InChIKeyUDYDEHGDSKUFBJ-UHFFFAOYSA-N
MW428.29 g/mol
LogP4.49
Rot. Bonds4

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

(3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 3931126) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is (3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID3931126
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name(3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(-c2noc(C3CCCN3C(=O)c3cccc(Br)c3)n2)c1
InChIInChI=1S/C20H18BrN3O3/c1-26-16-8-3-5-13(12-16)18-22-19(27-23-18)17-9-4-10-24(17)20(25)14-6-2-7-15(21)11-14/h2-3,5-8,11-12,17H,4,9-10H2,1H3
InChIKeyUDYDEHGDSKUFBJ-UHFFFAOYSA-N
XLogP4.49
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

furan-2-yl-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 42765347
(2-fluorophenyl)-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7297309
[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 53039270
(3-fluorophenyl)-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7236954
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 3903345
N-cyclopentyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039423
[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 813034
(4-methoxyphenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813074
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 5041524
(2S)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057773
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 42765232
(3-methoxyphenyl)-[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456109

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 3931126) is (3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is COc1cccc(-c2noc(C3CCCN3C(=O)c3cccc(Br)c3)n2)c1.
What is the InChIKey of (3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is UDYDEHGDSKUFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-26-16-8-3-5-13(12-16)18-22-19(27-23-18)17-9-4-10-24(17)20(25)14-6-2-7-15(21)11-14/h2-3,5-8,11-12,17H,4,9-10H2,1H3.
What are the key properties of (3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
(3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 428.29 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 3931126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).