N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide

C23H18FN5O3 — CID 3538767

About N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide

N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide (PubChem CID 3538767) has the molecular formula C23H18FN5O3 and a molecular weight of 431.43 g/mol. Its IUPAC name is N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide
• PubChem CID: 3538767
• Molecular Formula: C23H18FN5O3
• Molecular Weight: 431.43 g/mol
• Exact Mass: 431.14
• IUPAC Name: N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
• InChI: InChI=1S/C23H18FN5O3/c1-14-4-3-9-29-19(14)26-21-18(23(29)31)12-16(13-25)20(28(21)10-11-32-2)27-22(30)15-5-7-17(24)8-6-15/h3-9,12H,10-11H2,1-2H3/b27-20+
• InChIKey: CGBZVKKOZBVRBF-NHFJDJAPSA-N
• XLogP: 2.36
• TPSA: 101.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.43
LogP ≤ 5	2.36
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 N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide?

The IUPAC name of N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide (CID 3538767) is N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide.

What is the SMILES notation for N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide?

The canonical SMILES for N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide is COCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21.

What is the InChIKey of N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide?

The InChIKey is CGBZVKKOZBVRBF-NHFJDJAPSA-N. The full InChI is InChI=1S/C23H18FN5O3/c1-14-4-3-9-29-19(14)26-21-18(23(29)31)12-16(13-25)20(28(21)10-11-32-2)27-22(30)15-5-7-17(24)8-6-15/h3-9,12H,10-11H2,1-2H3/b27-20+.

What are the key properties of N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide?

N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide has a molecular weight of 431.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-4-fluorobenzamide is sourced from PubChem (CID 3538767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).