3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione

C15H11BrN2O3 — CID 163259137

IUPAC3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Oc3ccc(Br)c4cccc2c34)C(=O)N1
InChIInChI=1S/C15H11BrN2O3/c16-9-4-6-12-14-8(9)2-1-3-10(14)18(21-12)11-5-7-13(19)17-15(11)20/h1-4,6,11H,5,7H2,(H,17,19,20)
InChIKeyVQZOHWJXFDLOPQ-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.52
Rot. Bonds1

About 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione

3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione (PubChem CID 163259137) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione
PubChem CID163259137
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Oc3ccc(Br)c4cccc2c34)C(=O)N1
InChIInChI=1S/C15H11BrN2O3/c16-9-4-6-12-14-8(9)2-1-3-10(14)18(21-12)11-5-7-13(19)17-15(11)20/h1-4,6,11H,5,7H2,(H,17,19,20)
InChIKeyVQZOHWJXFDLOPQ-UHFFFAOYSA-N
XLogP2.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione with MolForge

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Related Compounds

3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)-6-hydroxypiperidin-2-one
CID 163259682
5-bromo-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167920
3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione
CID 175556384
3-(2-hydroxy-2H-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 166994674
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 138695883
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587
3-(3-methylindol-1-yl)piperidine-2,6-dione
CID 138467080
1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde
CID 168874674
3-(7-iodo-3-oxo-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)piperidine-2,6-dione
CID 163258969
3-(4-bromo-3-methylindazol-1-yl)piperidine-2,6-dione
CID 164596403
3-(10-bromo-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)piperidine-2,6-dione
CID 163259237
3-(4-ethyl-1,3-dimethylideneisoindol-2-yl)piperidine-2,6-dione
CID 144735375

Frequently Asked Questions

What is the IUPAC name of 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione?
The IUPAC name of 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione (CID 163259137) is 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione is O=C1CCC(N2Oc3ccc(Br)c4cccc2c34)C(=O)N1.
What is the InChIKey of 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione?
The InChIKey is VQZOHWJXFDLOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-9-4-6-12-14-8(9)2-1-3-10(14)18(21-12)11-5-7-13(19)17-15(11)20/h1-4,6,11H,5,7H2,(H,17,19,20).
What are the key properties of 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione?
3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione has a molecular weight of 347.17 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione is sourced from PubChem (CID 163259137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).