1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine

C28H30FN5O — CID 167378524

About 1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine

1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine (PubChem CID 167378524) has the molecular formula C28H30FN5O and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine.

Molecular Properties

• Compound Name: 1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine
• PubChem CID: 167378524
• Molecular Formula: C28H30FN5O
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.24
• IUPAC Name: 1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine
• SMILES: Cc1nnc2nc(N3CCOCc4c(C#CC(C)(C)C(C)(C)C)cccc43)c3c(F)cccc3n12
• InChI: InChI=1S/C28H30FN5O/c1-18-31-32-26-30-25(24-21(29)10-8-12-23(24)34(18)26)33-15-16-35-17-20-19(9-7-11-22(20)33)13-14-28(5,6)27(2,3)4/h7-12H,15-17H2,1-6H3
• InChIKey: XJLOOAOZCUAAGV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 55.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine?

The IUPAC name of 1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine (CID 167378524) is 1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine.

What is the SMILES notation for 1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine?

The canonical SMILES for 1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine is Cc1nnc2nc(N3CCOCc4c(C#CC(C)(C)C(C)(C)C)cccc43)c3c(F)cccc3n12.

What is the InChIKey of 1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine?

The InChIKey is XJLOOAOZCUAAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O/c1-18-31-32-26-30-25(24-21(29)10-8-12-23(24)34(18)26)33-15-16-35-17-20-19(9-7-11-22(20)33)13-14-28(5,6)27(2,3)4/h7-12H,15-17H2,1-6H3.

What are the key properties of 1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine?

1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine has a molecular weight of 471.58 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine is sourced from PubChem (CID 167378524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).