(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one

C20H18BrN3O4 — CID 41015008

IUPAC(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@H](c3nc(-c4ccc(Br)cc4)no3)CC2=O)cc1OC
InChIInChI=1S/C20H18BrN3O4/c1-26-16-8-7-15(10-17(16)27-2)24-11-13(9-18(24)25)20-22-19(23-28-20)12-3-5-14(21)6-4-12/h3-8,10,13H,9,11H2,1-2H3/t13-/m1/s1
InChIKeyNWCHCVYSEMPOBM-CYBMUJFWSA-N
MW444.29 g/mol
LogP4.04
Rot. Bonds5

About (4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one

(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one (PubChem CID 41015008) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is (4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
PubChem CID41015008
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@H](c3nc(-c4ccc(Br)cc4)no3)CC2=O)cc1OC
InChIInChI=1S/C20H18BrN3O4/c1-26-16-8-7-15(10-17(16)27-2)24-11-13(9-18(24)25)20-22-19(23-28-20)12-3-5-14(21)6-4-12/h3-8,10,13H,9,11H2,1-2H3/t13-/m1/s1
InChIKeyNWCHCVYSEMPOBM-CYBMUJFWSA-N
XLogP4.04
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955942
(4S)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41014966
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 16955961
(4R)-1-(3,4-dimethoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015015
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 41015909
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16955927
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 93492767
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16955929
(4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586089
(4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 41455272
1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955931
1-(4-methoxyphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 16955954

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one (CID 41015008) is (4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one is COc1ccc(N2C[C@H](c3nc(-c4ccc(Br)cc4)no3)CC2=O)cc1OC.
What is the InChIKey of (4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one?
The InChIKey is NWCHCVYSEMPOBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c1-26-16-8-7-15(10-17(16)27-2)24-11-13(9-18(24)25)20-22-19(23-28-20)12-3-5-14(21)6-4-12/h3-8,10,13H,9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of (4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one?
(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one has a molecular weight of 444.29 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 41015008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).