1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone

C23H19ClF3N5O2 — CID 137485144

About 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone

1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone (PubChem CID 137485144) has the molecular formula C23H19ClF3N5O2 and a molecular weight of 489.89 g/mol. Its IUPAC name is 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
• PubChem CID: 137485144
• Molecular Formula: C23H19ClF3N5O2
• Molecular Weight: 489.89 g/mol
• Exact Mass: 489.12
• IUPAC Name: 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(N1Cc2cc(Cl)ccc2-c2c(C3CC4(C3)CN(c3cccnn3)C4)noc2C1)C(F)(F)F
• InChI: InChI=1S/C23H19ClF3N5O2/c24-15-3-4-16-13(6-15)9-31(21(33)23(25,26)27)10-17-19(16)20(30-34-17)14-7-22(8-14)11-32(12-22)18-2-1-5-28-29-18/h1-6,14H,7-12H2
• InChIKey: BCDXKOXSXMMQCH-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 75.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.89
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone (CID 137485144) is 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone is O=C(N1Cc2cc(Cl)ccc2-c2c(C3CC4(C3)CN(c3cccnn3)C4)noc2C1)C(F)(F)F.

What is the InChIKey of 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone?

The InChIKey is BCDXKOXSXMMQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O2/c24-15-3-4-16-13(6-15)9-31(21(33)23(25,26)27)10-17-19(16)20(30-34-17)14-7-22(8-14)11-32(12-22)18-2-1-5-28-29-18/h1-6,14H,7-12H2.

What are the key properties of 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone?

1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 489.89 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 137485144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).