2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

C23H19BrN2O2 — CID 1014226

IUPAC2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN2O2/c24-15-7-9-16(10-8-15)26-22(27)18-6-4-5-17-20(25-13-2-1-3-14-25)12-11-19(21(17)18)23(26)28/h4-12H,1-3,13-14H2
InChIKeyXCOQWTNPSAMKMA-UHFFFAOYSA-N
MW435.32 g/mol
LogP5.39
Rot. Bonds2

About 2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 1014226) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID1014226
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN2O2/c24-15-7-9-16(10-8-15)26-22(27)18-6-4-5-17-20(25-13-2-1-3-14-25)12-11-19(21(17)18)23(26)28/h4-12H,1-3,13-14H2
InChIKeyXCOQWTNPSAMKMA-UHFFFAOYSA-N
XLogP5.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 1014226) is 2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is XCOQWTNPSAMKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c24-15-7-9-16(10-8-15)26-22(27)18-6-4-5-17-20(25-13-2-1-3-14-25)12-11-19(21(17)18)23(26)28/h4-12H,1-3,13-14H2.
What are the key properties of 2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 435.32 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1014226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).