4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide

C28H26F2N6O3 — CID 166549176

About 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide

4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide (PubChem CID 166549176) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide.

Molecular Properties

• Compound Name: 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide
• PubChem CID: 166549176
• Molecular Formula: C28H26F2N6O3
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.20
• IUPAC Name: 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide
• SMILES: CC(=O)CNC(=O)C(C)(C)C#Cc1cccc2c1COCCN2c1nc2nnc(C)n2c2ccc(F)c(F)c12
• InChI: InChI=1S/C28H26F2N6O3/c1-16(37)14-31-26(38)28(3,4)11-10-18-6-5-7-21-19(18)15-39-13-12-35(21)25-23-22(9-8-20(29)24(23)30)36-17(2)33-34-27(36)32-25/h5-9H,12-15H2,1-4H3,(H,31,38)
• InChIKey: KESWCGUSLUQCMR-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide?

The IUPAC name of 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide (CID 166549176) is 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide.

What is the SMILES notation for 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide?

The canonical SMILES for 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide is CC(=O)CNC(=O)C(C)(C)C#Cc1cccc2c1COCCN2c1nc2nnc(C)n2c2ccc(F)c(F)c12.

What is the InChIKey of 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide?

The InChIKey is KESWCGUSLUQCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c1-16(37)14-31-26(38)28(3,4)11-10-18-6-5-7-21-19(18)15-39-13-12-35(21)25-23-22(9-8-20(29)24(23)30)36-17(2)33-34-27(36)32-25/h5-9H,12-15H2,1-4H3,(H,31,38).

What are the key properties of 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide?

4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide has a molecular weight of 532.55 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(2-oxopropyl)but-3-ynamide is sourced from PubChem (CID 166549176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).