benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate

C28H22BrN3O4 — CID 11706582

About benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate

benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate (PubChem CID 11706582) has the molecular formula C28H22BrN3O4 and a molecular weight of 544.41 g/mol. Its IUPAC name is benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate
• PubChem CID: 11706582
• Molecular Formula: C28H22BrN3O4
• Molecular Weight: 544.41 g/mol
• Exact Mass: 543.08
• IUPAC Name: benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate
• SMILES: O=C(NCCNc1ccc2c3c(cccc13)C(=O)N(c1cccc(Br)c1)C2=O)OCc1ccccc1
• InChI: InChI=1S/C28H22BrN3O4/c29-19-8-4-9-20(16-19)32-26(33)22-11-5-10-21-24(13-12-23(25(21)22)27(32)34)30-14-15-31-28(35)36-17-18-6-2-1-3-7-18/h1-13,16,30H,14-15,17H2,(H,31,35)
• InChIKey: MOVZGJNDODMZGO-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.41
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate (CID 11706582) is benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate is O=C(NCCNc1ccc2c3c(cccc13)C(=O)N(c1cccc(Br)c1)C2=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate?

The InChIKey is MOVZGJNDODMZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O4/c29-19-8-4-9-20(16-19)32-26(33)22-11-5-10-21-24(13-12-23(25(21)22)27(32)34)30-14-15-31-28(35)36-17-18-6-2-1-3-7-18/h1-13,16,30H,14-15,17H2,(H,31,35).

What are the key properties of benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate?

benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate has a molecular weight of 544.41 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[2-(3-bromophenyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]carbamate is sourced from PubChem (CID 11706582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).