ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C25H23BrN4O5 — CID 2152437

About ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2152437) has the molecular formula C25H23BrN4O5 and a molecular weight of 539.39 g/mol. Its IUPAC name is ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2152437
• Molecular Formula: C25H23BrN4O5
• Molecular Weight: 539.39 g/mol
• Exact Mass: 538.09
• IUPAC Name: ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)c1ccccc1Br
• InChI: InChI=1S/C25H23BrN4O5/c1-3-35-25(33)18-15-17-21(27-20-11-6-7-12-29(20)24(17)32)30(13-8-14-34-2)22(18)28-23(31)16-9-4-5-10-19(16)26/h4-7,9-12,15H,3,8,13-14H2,1-2H3/b28-22+
• InChIKey: OHKLOBWVTDRKHD-XAYXJRQQSA-N
• XLogP: 3.37
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2152437) is ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

What is the SMILES notation for ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)c1ccccc1Br.

What is the InChIKey of ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The InChIKey is OHKLOBWVTDRKHD-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H23BrN4O5/c1-3-35-25(33)18-15-17-21(27-20-11-6-7-12-29(20)24(17)32)30(13-8-14-34-2)22(18)28-23(31)16-9-4-5-10-19(16)26/h4-7,9-12,15H,3,8,13-14H2,1-2H3/b28-22+.

What are the key properties of ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 539.39 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2152437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).