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

C29H21F3N4O4 — CID 3503941

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

ethyl 7-benzyl-2-oxo-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 3503941) has the molecular formula C29H21F3N4O4 and a molecular weight of 546.51 g/mol. Its IUPAC name is ethyl 7-benzyl-2-oxo-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-benzyl-2-oxo-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 3503941
• Molecular Formula: C29H21F3N4O4
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.15
• IUPAC Name: ethyl 7-benzyl-2-oxo-6-[2-(trifluoromethyl)benzoyl]imino-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(Cc2ccccc2)/c1=N\C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C29H21F3N4O4/c1-2-40-28(39)21-16-20-24(33-23-14-8-9-15-35(23)27(20)38)36(17-18-10-4-3-5-11-18)25(21)34-26(37)19-12-6-7-13-22(19)29(30,31)32/h3-16H,2,17H2,1H3/b34-25-
• InChIKey: VWEMIVAKVLOKJH-NQUVTRGKSA-N
• XLogP: 4.63
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	4.63
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 7-benzyl-2-oxo-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 7-benzyl-2-oxo-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 3503941) is ethyl 7-benzyl-2-oxo-6-[2-(trifluoromethyl)benzoyl]imino-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 7-benzyl-2-oxo-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 7-benzyl-2-oxo-6-[2-(trifluoromethyl)benzoyl]imino-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(Cc2ccccc2)/c1=N\C(=O)c1ccccc1C(F)(F)F.

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

The InChIKey is VWEMIVAKVLOKJH-NQUVTRGKSA-N. The full InChI is InChI=1S/C29H21F3N4O4/c1-2-40-28(39)21-16-20-24(33-23-14-8-9-15-35(23)27(20)38)36(17-18-10-4-3-5-11-18)25(21)34-26(37)19-12-6-7-13-22(19)29(30,31)32/h3-16H,2,17H2,1H3/b34-25-.

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

ethyl 7-benzyl-2-oxo-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 546.51 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-benzyl-2-oxo-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 3503941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).