1'-[2-[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 66686609

IUPAC1'-[2-[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
SMILESCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)C(CC(=O)N1CCC3(CC1)OC(=O)Nc1ncccc13)C2
InChIInChI=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)
InChIKeyWIOKEVSYHCDSAX-UHFFFAOYSA-N
MW556.55 g/mol
LogP3.80
Rot. Bonds3

About 1'-[2-[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-[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 66686609) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is 1'-[2-[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 Name1'-[2-[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 CID66686609
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC Name1'-[2-[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
SMILESCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)C(CC(=O)N1CCC3(CC1)OC(=O)Nc1ncccc13)C2
InChIInChI=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)
InChIKeyWIOKEVSYHCDSAX-UHFFFAOYSA-N
XLogP3.80
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1'-[2-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-[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-[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 66686609) is 1'-[2-[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-[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-[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(CC(=O)N1CCC3(CC1)OC(=O)Nc1ncccc13)C2.
What is the InChIKey of 1'-[2-[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-UHFFFAOYSA-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).
What are the key properties of 1'-[2-[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-[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-[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 66686609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).