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

C29H22ClFN4O4 — CID 3676280

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

ethyl 6-(2-chloro-6-fluorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 3676280) has the molecular formula C29H22ClFN4O4 and a molecular weight of 544.97 g/mol. Its IUPAC name is ethyl 6-(2-chloro-6-fluorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-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-chloro-6-fluorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 3676280
• Molecular Formula: C29H22ClFN4O4
• Molecular Weight: 544.97 g/mol
• Exact Mass: 544.13
• IUPAC Name: ethyl 6-(2-chloro-6-fluorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-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(CCc2ccccc2)/c1=N/C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C29H22ClFN4O4/c1-2-39-29(38)20-17-19-25(32-23-13-6-7-15-34(23)28(19)37)35(16-14-18-9-4-3-5-10-18)26(20)33-27(36)24-21(30)11-8-12-22(24)31/h3-13,15,17H,2,14,16H2,1H3/b33-26+
• InChIKey: IMFQVZVUNDQBOA-MHTZHOPKSA-N
• XLogP: 4.60
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.97
LogP ≤ 5	4.60
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-chloro-6-fluorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-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-chloro-6-fluorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 3676280) is ethyl 6-(2-chloro-6-fluorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-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-chloro-6-fluorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-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-chloro-6-fluorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-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(CCc2ccccc2)/c1=N/C(=O)c1c(F)cccc1Cl.

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

The InChIKey is IMFQVZVUNDQBOA-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H22ClFN4O4/c1-2-39-29(38)20-17-19-25(32-23-13-6-7-15-34(23)28(19)37)35(16-14-18-9-4-3-5-10-18)26(20)33-27(36)24-21(30)11-8-12-22(24)31/h3-13,15,17H,2,14,16H2,1H3/b33-26+.

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

ethyl 6-(2-chloro-6-fluorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 544.97 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2-chloro-6-fluorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 3676280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).