3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

C31H33F3N6O3 — CID 155324572

About 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 155324572) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• PubChem CID: 155324572
• Molecular Formula: C31H33F3N6O3
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.26
• IUPAC Name: 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCOC(CO)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
• InChI: InChI=1S/C31H33F3N6O3/c1-38-19-36-37-28(38)13-30(11-21(12-30)14-35)22-4-2-5-23(10-22)40-17-26-25(29(40)42)8-20(9-27(26)31(32,33)34)15-39-6-3-7-43-24(16-39)18-41/h2,4-5,8-10,19,21,24,41H,3,6-7,11-13,15-18H2,1H3
• InChIKey: XZYBKGABEYIYTL-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 107.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (CID 155324572) is 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCOC(CO)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.

What is the InChIKey of 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The InChIKey is XZYBKGABEYIYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-38-19-36-37-28(38)13-30(11-21(12-30)14-35)22-4-2-5-23(10-22)40-17-26-25(29(40)42)8-20(9-27(26)31(32,33)34)15-39-6-3-7-43-24(16-39)18-41/h2,4-5,8-10,19,21,24,41H,3,6-7,11-13,15-18H2,1H3.

What are the key properties of 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 594.64 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155324572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).