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

C15H10BrN3O3 — CID 163259237

IUPAC3-(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
SMILESO=C1CCC(N2C(=O)c3cccc4nc(Br)cc2c34)C(=O)N1
InChIInChI=1S/C15H10BrN3O3/c16-11-6-10-13-7(2-1-3-8(13)17-11)15(22)19(10)9-4-5-12(20)18-14(9)21/h1-3,6,9H,4-5H2,(H,18,20,21)
InChIKeyMVUKKGGIASHYGH-UHFFFAOYSA-N
MW360.17 g/mol
LogP1.76
Rot. Bonds1

About 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

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 (PubChem CID 163259237) has the molecular formula C15H10BrN3O3 and a molecular weight of 360.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID163259237
Molecular FormulaC15H10BrN3O3
Molecular Weight360.17 g/mol
Exact Mass358.99
IUPAC Name3-(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
SMILESO=C1CCC(N2C(=O)c3cccc4nc(Br)cc2c34)C(=O)N1
InChIInChI=1S/C15H10BrN3O3/c16-11-6-10-13-7(2-1-3-8(13)17-11)15(22)19(10)9-4-5-12(20)18-14(9)21/h1-3,6,9H,4-5H2,(H,18,20,21)
InChIKeyMVUKKGGIASHYGH-UHFFFAOYSA-N
XLogP1.76
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-(10-bromo-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl)piperidine-2,6-dione
CID 167009359
3-(6-bromo-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl)piperidine-2,6-dione
CID 163259141
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
3-(10-chloro-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl)piperidine-2,6-dione
CID 163259400
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
3-(2-oxobenzo[cd]indol-1-yl)pyrrolidine-2,5-dione
CID 167009255
7-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-g]phthalazine-6,8-dione
CID 171588178
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587
1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonitrile
CID 155194697
1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;3-(2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 167699772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2C(=O)c3cccc4nc(Br)cc2c34)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is MVUKKGGIASHYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O3/c16-11-6-10-13-7(2-1-3-8(13)17-11)15(22)19(10)9-4-5-12(20)18-14(9)21/h1-3,6,9H,4-5H2,(H,18,20,21).
What are the key properties of 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?
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 has a molecular weight of 360.17 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163259237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).