9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine

C26H23F4N5O — CID 167695649

About 9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine

9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 167695649) has the molecular formula C26H23F4N5O and a molecular weight of 497.50 g/mol. Its IUPAC name is 9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

• Compound Name: 9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine
• PubChem CID: 167695649
• Molecular Formula: C26H23F4N5O
• Molecular Weight: 497.50 g/mol
• Exact Mass: 497.18
• IUPAC Name: 9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine
• SMILES: Cc1nnc2nc(N3CCCOc4c(C#CC(C)(C)C(C)(F)F)cccc43)c3c(F)c(F)ccc3n12
• InChI: InChI=1S/C26H23F4N5O/c1-15-32-33-24-31-23(20-18(35(15)24)10-9-17(27)21(20)28)34-13-6-14-36-22-16(7-5-8-19(22)34)11-12-25(2,3)26(4,29)30/h5,7-10H,6,13-14H2,1-4H3
• InChIKey: XPRKGOXIIXZNGZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 55.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.50
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 9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine?

The IUPAC name of 9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine (CID 167695649) is 9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine.

What is the SMILES notation for 9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine?

The canonical SMILES for 9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine is Cc1nnc2nc(N3CCCOc4c(C#CC(C)(C)C(C)(F)F)cccc43)c3c(F)c(F)ccc3n12.

What is the InChIKey of 9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine?

The InChIKey is XPRKGOXIIXZNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O/c1-15-32-33-24-31-23(20-18(35(15)24)10-9-17(27)21(20)28)34-13-6-14-36-22-16(7-5-8-19(22)34)11-12-25(2,3)26(4,29)30/h5,7-10H,6,13-14H2,1-4H3.

What are the key properties of 9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine?

9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 497.50 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 167695649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).