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

C15H10IN3O3 — CID 163258969

IUPAC3-(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
SMILESO=C1CCC(N2C(=O)c3ncc(I)c4cccc2c34)C(=O)N1
InChIInChI=1S/C15H10IN3O3/c16-8-6-17-13-12-7(8)2-1-3-9(12)19(15(13)22)10-4-5-11(20)18-14(10)21/h1-3,6,10H,4-5H2,(H,18,20,21)
InChIKeyOMVZUJGIVHPZBE-UHFFFAOYSA-N
MW407.17 g/mol
LogP1.60
Rot. Bonds1

About 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

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 (PubChem CID 163258969) has the molecular formula C15H10IN3O3 and a molecular weight of 407.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID163258969
Molecular FormulaC15H10IN3O3
Molecular Weight407.17 g/mol
Exact Mass406.98
IUPAC Name3-(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
SMILESO=C1CCC(N2C(=O)c3ncc(I)c4cccc2c34)C(=O)N1
InChIInChI=1S/C15H10IN3O3/c16-8-6-17-13-12-7(8)2-1-3-9(12)19(15(13)22)10-4-5-11(20)18-14(10)21/h1-3,6,10H,4-5H2,(H,18,20,21)
InChIKeyOMVZUJGIVHPZBE-UHFFFAOYSA-N
XLogP1.60
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.17
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-[9-[hydroxy(phenyl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710760
3-[2-oxo-6-(pyridin-2-ylamino)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710559
2-(2,6-dioxopiperidin-3-yl)-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraene-3,6-dione
CID 163258710
3-(4-methyl-9-oxo-4,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaen-10-yl)piperidine-2,6-dione
CID 170415929
3-[9-[fluoro(1,3-thiazol-5-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710675
3-[3-oxo-9-(2H-triazol-4-yloxy)-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710312
3-[3-oxo-9-[1-(triazol-1-yl)cyclopropyl]-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710271
3-[5-(4-acetyl-1,4-diazepan-1-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258445
3-[5-[methyl(2,2,2-trifluoroethyl)amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258558
3-[2-oxo-5-(4-propan-2-ylpiperazin-1-yl)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259069

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2C(=O)c3ncc(I)c4cccc2c34)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is OMVZUJGIVHPZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10IN3O3/c16-8-6-17-13-12-7(8)2-1-3-9(12)19(15(13)22)10-4-5-11(20)18-14(10)21/h1-3,6,10H,4-5H2,(H,18,20,21).
What are the key properties of 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?
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 has a molecular weight of 407.17 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163258969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).