3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione

C20H20N4O3 — CID 167237945

IUPAC3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
SMILESO=C1CCC(c2noc3ccc4c(N5CCNCC5)cccc4c23)C(=O)N1
InChIInChI=1S/C20H20N4O3/c25-17-7-5-14(20(26)22-17)19-18-13-2-1-3-15(24-10-8-21-9-11-24)12(13)4-6-16(18)27-23-19/h1-4,6,14,21H,5,7-11H2,(H,22,25,26)
InChIKeyUOCCAXFLXJJXHA-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.91
Rot. Bonds2

About 3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione

3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione (PubChem CID 167237945) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
PubChem CID167237945
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
SMILESO=C1CCC(c2noc3ccc4c(N5CCNCC5)cccc4c23)C(=O)N1
InChIInChI=1S/C20H20N4O3/c25-17-7-5-14(20(26)22-17)19-18-13-2-1-3-15(24-10-8-21-9-11-24)12(13)4-6-16(18)27-23-19/h1-4,6,14,21H,5,7-11H2,(H,22,25,26)
InChIKeyUOCCAXFLXJJXHA-UHFFFAOYSA-N
XLogP1.91
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166648831
(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 163969965
3-(6H-pyrazolo[4,5-e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 164736995
1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde
CID 166648979
(3R)-3-furo[2,3-e][1,2]benzoxazol-8-ylpiperidine-2,6-dione
CID 164736981
N-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1,2]benzoxazol-7-yl]acetamide
CID 166649115
(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167000970
(3R)-3-[7-[(dimethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167001494
N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide
CID 167000987
(3R)-3-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649093
3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 164995141
3-(4-fluoro-3-piperazin-1-ylphenyl)piperidine-2,6-dione
CID 177028079

Frequently Asked Questions

What is the IUPAC name of 3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione?
The IUPAC name of 3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione (CID 167237945) is 3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione is O=C1CCC(c2noc3ccc4c(N5CCNCC5)cccc4c23)C(=O)N1.
What is the InChIKey of 3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione?
The InChIKey is UOCCAXFLXJJXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-17-7-5-14(20(26)22-17)19-18-13-2-1-3-15(24-10-8-21-9-11-24)12(13)4-6-16(18)27-23-19/h1-4,6,14,21H,5,7-11H2,(H,22,25,26).
What are the key properties of 3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione?
3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione has a molecular weight of 364.41 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 167237945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).