6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C25H26F3N3O5S — CID 58792668

About 6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792668) has the molecular formula C25H26F3N3O5S and a molecular weight of 537.56 g/mol. Its IUPAC name is 6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 58792668
• Molecular Formula: C25H26F3N3O5S
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.15
• IUPAC Name: 6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)CC1
• InChI: InChI=1S/C25H26F3N3O5S/c1-16-2-5-22-19(12-16)15-36-24(33)31(22)20-7-10-30(11-8-20)37(34,35)21-4-3-17-6-9-29(14-18(17)13-21)23(32)25(26,27)28/h2-5,12-13,20H,6-11,14-15H2,1H3
• InChIKey: OFLVZCHNQKMJJP-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792668) is 6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)CC1.

What is the InChIKey of 6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The InChIKey is OFLVZCHNQKMJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5S/c1-16-2-5-22-19(12-16)15-36-24(33)31(22)20-7-10-30(11-8-20)37(34,35)21-4-3-17-6-9-29(14-18(17)13-21)23(32)25(26,27)28/h2-5,12-13,20H,6-11,14-15H2,1H3.

What are the key properties of 6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 537.56 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).