1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one

C27H27F3N6O4 — CID 24989421

About 1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one

1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (PubChem CID 24989421) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is 1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
• PubChem CID: 24989421
• Molecular Formula: C27H27F3N6O4
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.20
• IUPAC Name: 1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
• SMILES: Cc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@@H](CC(=O)N1CCC3(CC1)OC(=O)Nc1ncccc13)C2
• InChI: InChI=1S/C27H27F3N6O4/c1-15-9-16-10-17(24(38)36(14-27(28,29)30)13-19(16)18-12-32-34-22(15)18)11-21(37)35-7-4-26(5-8-35)20-3-2-6-31-23(20)33-25(39)40-26/h2-3,6,9,12,17H,4-5,7-8,10-11,13-14H2,1H3,(H,32,34)(H,31,33,39)/t17-/m1/s1
• InChIKey: WIOKEVSYHCDSAX-QGZVFWFLSA-N
• XLogP: 3.80
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?

The IUPAC name of 1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (CID 24989421) is 1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one.

What is the SMILES notation for 1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?

The canonical SMILES for 1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one is Cc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@@H](CC(=O)N1CCC3(CC1)OC(=O)Nc1ncccc13)C2.

What is the InChIKey of 1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?

The InChIKey is WIOKEVSYHCDSAX-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-15-9-16-10-17(24(38)36(14-27(28,29)30)13-19(16)18-12-32-34-22(15)18)11-21(37)35-7-4-26(5-8-35)20-3-2-6-31-23(20)33-25(39)40-26/h2-3,6,9,12,17H,4-5,7-8,10-11,13-14H2,1H3,(H,32,34)(H,31,33,39)/t17-/m1/s1.

What are the key properties of 1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?

1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one has a molecular weight of 556.55 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 24989421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).