[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone

C23H18BrN3O2 — CID 3466347

IUPAC[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1CCCC1c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C23H18BrN3O2/c24-19-11-9-16(10-12-19)21-25-22(29-26-21)20-6-3-13-27(20)23(28)18-8-7-15-4-1-2-5-17(15)14-18/h1-2,4-5,7-12,14,20H,3,6,13H2
InChIKeySMPJGKVIHFMRGH-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.63
Rot. Bonds3

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

[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone (PubChem CID 3466347) has the molecular formula C23H18BrN3O2 and a molecular weight of 448.32 g/mol. Its IUPAC name is [2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
PubChem CID3466347
Molecular FormulaC23H18BrN3O2
Molecular Weight448.32 g/mol
Exact Mass447.06
IUPAC Name[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1CCCC1c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C23H18BrN3O2/c24-19-11-9-16(10-12-19)21-25-22(29-26-21)20-6-3-13-27(20)23(28)18-8-7-15-4-1-2-5-17(15)14-18/h1-2,4-5,7-12,14,20H,3,6,13H2
InChIKeySMPJGKVIHFMRGH-UHFFFAOYSA-N
XLogP5.63
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 42765232
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-naphthalen-2-ylmethanone
CID 4241669
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-naphthalen-2-ylmethanone
CID 4202280
1,3-benzodioxol-5-yl-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 42765142
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 42765128
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 3557408
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 90564532
(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 125127342
(4-chlorophenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4240880
(4-methoxyphenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813074
(3-chlorophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7225630
[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 813034

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone (CID 3466347) is [2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone is O=C(c1ccc2ccccc2c1)N1CCCC1c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of [2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone?
The InChIKey is SMPJGKVIHFMRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2/c24-19-11-9-16(10-12-19)21-25-22(29-26-21)20-6-3-13-27(20)23(28)18-8-7-15-4-1-2-5-17(15)14-18/h1-2,4-5,7-12,14,20H,3,6,13H2.
What are the key properties of [2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone?
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 448.32 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 3466347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).