6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C26H22ClF4N5 — CID 175790218

About 6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 175790218) has the molecular formula C26H22ClF4N5 and a molecular weight of 515.94 g/mol. Its IUPAC name is 6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

• Compound Name: 6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• PubChem CID: 175790218
• Molecular Formula: C26H22ClF4N5
• Molecular Weight: 515.94 g/mol
• Exact Mass: 515.15
• IUPAC Name: 6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• SMILES: Cc1nnc2nc(N3CCCCc4c(C#CC(C)(C)C(F)(F)F)cccc43)c3c(Cl)c(F)ccc3n12
• InChI: InChI=1S/C26H22ClF4N5/c1-15-33-34-24-32-23(21-20(36(15)24)11-10-18(28)22(21)27)35-14-5-4-8-17-16(7-6-9-19(17)35)12-13-25(2,3)26(29,30)31/h6-7,9-11H,4-5,8,14H2,1-3H3
• InChIKey: GVTCMHVTSZFKDO-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.94
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The IUPAC name of 6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 175790218) is 6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

What is the SMILES notation for 6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The canonical SMILES for 6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCCc4c(C#CC(C)(C)C(F)(F)F)cccc43)c3c(Cl)c(F)ccc3n12.

What is the InChIKey of 6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The InChIKey is GVTCMHVTSZFKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N5/c1-15-33-34-24-32-23(21-20(36(15)24)11-10-18(28)22(21)27)35-14-5-4-8-17-16(7-6-9-19(17)35)12-13-25(2,3)26(29,30)31/h6-7,9-11H,4-5,8,14H2,1-3H3.

What are the key properties of 6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 515.94 g/mol, XLogP of 6.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 175790218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).