4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one

C23H22BrN5O3 — CID 38147705

IUPAC4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)C2CCN(Cc3nc(-c4ccc(Br)cc4)no3)CC2)c2ccccc2N1
InChIInChI=1S/C23H22BrN5O3/c24-17-7-5-15(6-8-17)22-26-21(32-27-22)14-28-11-9-16(10-12-28)23(31)29-13-20(30)25-18-3-1-2-4-19(18)29/h1-8,16H,9-14H2,(H,25,30)
InChIKeyZDJNUNIAJXZTDU-UHFFFAOYSA-N
MW496.37 g/mol
LogP3.70
Rot. Bonds4

About 4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one

4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 38147705) has the molecular formula C23H22BrN5O3 and a molecular weight of 496.37 g/mol. Its IUPAC name is 4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one
PubChem CID38147705
Molecular FormulaC23H22BrN5O3
Molecular Weight496.37 g/mol
Exact Mass495.09
IUPAC Name4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)C2CCN(Cc3nc(-c4ccc(Br)cc4)no3)CC2)c2ccccc2N1
InChIInChI=1S/C23H22BrN5O3/c24-17-7-5-15(6-8-17)22-26-21(32-27-22)14-28-11-9-16(10-12-28)23(31)29-13-20(30)25-18-3-1-2-4-19(18)29/h1-8,16H,9-14H2,(H,25,30)
InChIKeyZDJNUNIAJXZTDU-UHFFFAOYSA-N
XLogP3.70
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 43933400
4-[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 43928380
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 38147769
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 43927379
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 38147632
2,3-dihydroindol-1-yl-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38152302
N-(4-bromophenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927358
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38147243
(4-benzylpiperazin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151790
N-(4-bromophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38157029
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-naphthalen-2-ylpiperidine-4-carboxamide
CID 38147267
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanone
CID 38115046

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one (CID 38147705) is 4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)C2CCN(Cc3nc(-c4ccc(Br)cc4)no3)CC2)c2ccccc2N1.
What is the InChIKey of 4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is ZDJNUNIAJXZTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O3/c24-17-7-5-15(6-8-17)22-26-21(32-27-22)14-28-11-9-16(10-12-28)23(31)29-13-20(30)25-18-3-1-2-4-19(18)29/h1-8,16H,9-14H2,(H,25,30).
What are the key properties of 4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one?
4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 496.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 38147705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).