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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Related Compounds

2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101081514
N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide
CID 1108555
6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471714
2-(4-methylphenyl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 1105075
2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 23912967
2-[9-benzyl-6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)carbazol-3-yl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101223130
8-pyrrolidin-1-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 15538594
2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1367305
N-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetamide
CID 5202158
6,13-bis(4-piperidin-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 12770234
6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472264
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734

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).