N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C29H26F4N6O2 — CID 166549163

About N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 166549163) has the molecular formula C29H26F4N6O2 and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• PubChem CID: 166549163
• Molecular Formula: C29H26F4N6O2
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.21
• IUPAC Name: N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• SMILES: Cc1nnc2nc(N3CCOCc4c(C#CC(C)(C)NC(=O)C5(C(F)(F)F)CC5)cccc43)c3c(F)cccc3n12
• InChI: InChI=1S/C29H26F4N6O2/c1-17-36-37-26-34-24(23-20(30)7-5-9-22(23)39(17)26)38-14-15-41-16-19-18(6-4-8-21(19)38)10-11-27(2,3)35-25(40)28(12-13-28)29(31,32)33/h4-9H,12-16H2,1-3H3,(H,35,40)
• InChIKey: GBAPMYGSMLTPGM-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 166549163) is N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is Cc1nnc2nc(N3CCOCc4c(C#CC(C)(C)NC(=O)C5(C(F)(F)F)CC5)cccc43)c3c(F)cccc3n12.

What is the InChIKey of N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The InChIKey is GBAPMYGSMLTPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O2/c1-17-36-37-26-34-24(23-20(30)7-5-9-22(23)39(17)26)38-14-15-41-16-19-18(6-4-8-21(19)38)10-11-27(2,3)35-25(40)28(12-13-28)29(31,32)33/h4-9H,12-16H2,1-3H3,(H,35,40).

What are the key properties of N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 566.56 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 166549163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).