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

C25H23BrN4O4 — CID 2019251

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

ethyl 6-(2-bromobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2019251) has the molecular formula C25H23BrN4O4 and a molecular weight of 523.39 g/mol. Its IUPAC name is ethyl 6-(2-bromobenzoyl)imino-11-methyl-2-oxo-7-propyl-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-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2019251
• Molecular Formula: C25H23BrN4O4
• Molecular Weight: 523.39 g/mol
• Exact Mass: 522.09
• IUPAC Name: ethyl 6-(2-bromobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCCn1/c(=N/C(=O)c2ccccc2Br)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
• InChI: InChI=1S/C25H23BrN4O4/c1-4-12-29-21-17(24(32)30-13-8-9-15(3)20(30)27-21)14-18(25(33)34-5-2)22(29)28-23(31)16-10-6-7-11-19(16)26/h6-11,13-14H,4-5,12H2,1-3H3/b28-22+
• InChIKey: NALQTWXEVUOFDW-XAYXJRQQSA-N
• XLogP: 4.05
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-bromobenzoyl)imino-11-methyl-2-oxo-7-propyl-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-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2019251) is ethyl 6-(2-bromobenzoyl)imino-11-methyl-2-oxo-7-propyl-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-11-methyl-2-oxo-7-propyl-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-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCCn1/c(=N/C(=O)c2ccccc2Br)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21.

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

The InChIKey is NALQTWXEVUOFDW-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H23BrN4O4/c1-4-12-29-21-17(24(32)30-13-8-9-15(3)20(30)27-21)14-18(25(33)34-5-2)22(29)28-23(31)16-10-6-7-11-19(16)26/h6-11,13-14H,4-5,12H2,1-3H3/b28-22+.

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

ethyl 6-(2-bromobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 523.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2-bromobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2019251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).