N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide

C25H21F6N3O4S — CID 15896171

About N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide

N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide (PubChem CID 15896171) has the molecular formula C25H21F6N3O4S and a molecular weight of 573.52 g/mol. Its IUPAC name is N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide
• PubChem CID: 15896171
• Molecular Formula: C25H21F6N3O4S
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.12
• IUPAC Name: N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
• InChI: InChI=1S/C25H21F6N3O4S/c1-39(36,37)32-13-19-12-20(16-5-3-2-4-6-16)21-22(33-19)38-8-7-34(23(21)35)14-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h2-6,9-12,32H,7-8,13-14H2,1H3
• InChIKey: UZMQDEFBYKKLMZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide (CID 15896171) is N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.

What is the InChIKey of N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide?

The InChIKey is UZMQDEFBYKKLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O4S/c1-39(36,37)32-13-19-12-20(16-5-3-2-4-6-16)21-22(33-19)38-8-7-34(23(21)35)14-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h2-6,9-12,32H,7-8,13-14H2,1H3.

What are the key properties of N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide?

N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide has a molecular weight of 573.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide is sourced from PubChem (CID 15896171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).