1-[8-chloro-1-(2-pyridin-2-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

C24H20ClF3N4O2 — CID 137485085

About 1-[8-chloro-1-(2-pyridin-2-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-pyridin-2-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 137485085) has the molecular formula C24H20ClF3N4O2 and a molecular weight of 488.90 g/mol. Its IUPAC name is 1-[8-chloro-1-(2-pyridin-2-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-pyridin-2-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: 137485085
• Molecular Formula: C24H20ClF3N4O2
• Molecular Weight: 488.90 g/mol
• Exact Mass: 488.12
• IUPAC Name: 1-[8-chloro-1-(2-pyridin-2-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(c3ccccn3)C4)noc2C1)C(F)(F)F
• InChI: InChI=1S/C24H20ClF3N4O2/c25-16-4-5-17-14(7-16)10-31(22(33)24(26,27)28)11-18-20(17)21(30-34-18)15-8-23(9-15)12-32(13-23)19-3-1-2-6-29-19/h1-7,15H,8-13H2
• InChIKey: OSMIBBVPHQIOQD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.90
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-(2-pyridin-2-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-pyridin-2-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 137485085) is 1-[8-chloro-1-(2-pyridin-2-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-pyridin-2-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-pyridin-2-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(c3ccccn3)C4)noc2C1)C(F)(F)F.

What is the InChIKey of 1-[8-chloro-1-(2-pyridin-2-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 OSMIBBVPHQIOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2/c25-16-4-5-17-14(7-16)10-31(22(33)24(26,27)28)11-18-20(17)21(30-34-18)15-8-23(9-15)12-32(13-23)19-3-1-2-6-29-19/h1-7,15H,8-13H2.

What are the key properties of 1-[8-chloro-1-(2-pyridin-2-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-pyridin-2-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 488.90 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-chloro-1-(2-pyridin-2-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 137485085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).