2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione

C24H16BrN3O2 — CID 11655478

IUPAC2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(NCc4ccccn4)ccc(c23)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C24H16BrN3O2/c25-15-5-3-7-17(13-15)28-23(29)19-9-4-8-18-21(11-10-20(22(18)19)24(28)30)27-14-16-6-1-2-12-26-16/h1-13,27H,14H2
InChIKeyDAZWARVYPZFYRG-UHFFFAOYSA-N
MW458.32 g/mol
LogP5.41
Rot. Bonds4

About 2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione

2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione (PubChem CID 11655478) has the molecular formula C24H16BrN3O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione
PubChem CID11655478
Molecular FormulaC24H16BrN3O2
Molecular Weight458.32 g/mol
Exact Mass457.04
IUPAC Name2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(NCc4ccccn4)ccc(c23)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C24H16BrN3O2/c25-15-5-3-7-17(13-15)28-23(29)19-9-4-8-18-21(11-10-20(22(18)19)24(28)30)27-14-16-6-1-2-12-26-16/h1-13,27H,14H2
InChIKeyDAZWARVYPZFYRG-UHFFFAOYSA-N
XLogP5.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione
CID 11603937
benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate
CID 11706582
6-(2-aminoethylamino)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 11566147
2-(4-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11596714
2,5-dibromo-N-(pyridin-2-ylmethyl)aniline
CID 43736724
2-naphthalen-2-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 137492195
5-bromo-2-chloro-N-(pyridin-2-ylmethyl)aniline
CID 62913558
4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
CID 144790144
2-(3-bromophenyl)-5-methylisoindole-1,3-dione
CID 43236211
2-[2-(bromomethyl)-4-pyridinyl]isoindole-1,3-dione
CID 66524362
6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 15404948
N-(pyridin-2-ylmethyl)quinolin-8-amine
CID 20827882

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione (CID 11655478) is 2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(NCc4ccccn4)ccc(c23)C(=O)N1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is DAZWARVYPZFYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O2/c25-15-5-3-7-17(13-15)28-23(29)19-9-4-8-18-21(11-10-20(22(18)19)24(28)30)27-14-16-6-1-2-12-26-16/h1-13,27H,14H2.
What are the key properties of 2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione?
2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 458.32 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-(pyridin-2-ylmethylamino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 11655478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).