3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one

C23H22Br2N2O2 — CID 5058589

About 3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one

3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 5058589) has the molecular formula C23H22Br2N2O2 and a molecular weight of 518.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
• PubChem CID: 5058589
• Molecular Formula: C23H22Br2N2O2
• Molecular Weight: 518.25 g/mol
• Exact Mass: 516.00
• IUPAC Name: 3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(Br)cc1)N1CCCN(C(=O)C=Cc2ccc(Br)cc2)CC1
• InChI: InChI=1S/C23H22Br2N2O2/c24-20-8-2-18(3-9-20)6-12-22(28)26-14-1-15-27(17-16-26)23(29)13-7-19-4-10-21(25)11-5-19/h2-13H,1,14-17H2
• InChIKey: ZTMIXUFNGLCOCS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.25
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 5058589) is 3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc(Br)cc1)N1CCCN(C(=O)C=Cc2ccc(Br)cc2)CC1.

What is the InChIKey of 3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?

The InChIKey is ZTMIXUFNGLCOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2N2O2/c24-20-8-2-18(3-9-20)6-12-22(28)26-14-1-15-27(17-16-26)23(29)13-7-19-4-10-21(25)11-5-19/h2-13H,1,14-17H2.

What are the key properties of 3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?

3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 518.25 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 5058589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).