1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

C28H31F3N8O2 — CID 159375035

About 1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (PubChem CID 159375035) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• PubChem CID: 159375035
• Molecular Formula: C28H31F3N8O2
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.25
• IUPAC Name: 1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• SMILES: Cn1ccc(Nc2ncnc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4CC(=O)c3nc(C(C)(C)C)co3)n2)n1
• InChI: InChI=1S/C28H31F3N8O2/c1-27(2,3)22-14-41-25(34-22)21(40)12-17-7-10-39(15-28(29,30)31)13-19-11-18(5-6-20(17)19)24-32-16-33-26(36-24)35-23-8-9-38(4)37-23/h5-6,8-9,11,14,16-17H,7,10,12-13,15H2,1-4H3,(H,32,33,35,36,37)/t17-/m0/s1
• InChIKey: LKFAGYQNAUQDGZ-KRWDZBQOSA-N
• XLogP: 5.43
• TPSA: 114.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The IUPAC name of 1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (CID 159375035) is 1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

What is the SMILES notation for 1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The canonical SMILES for 1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is Cn1ccc(Nc2ncnc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4CC(=O)c3nc(C(C)(C)C)co3)n2)n1.

What is the InChIKey of 1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

The InChIKey is LKFAGYQNAUQDGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-27(2,3)22-14-41-25(34-22)21(40)12-17-7-10-39(15-28(29,30)31)13-19-11-18(5-6-20(17)19)24-32-16-33-26(36-24)35-23-8-9-38(4)37-23/h5-6,8-9,11,14,16-17H,7,10,12-13,15H2,1-4H3,(H,32,33,35,36,37)/t17-/m0/s1.

What are the key properties of 1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?

1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone has a molecular weight of 568.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butyl-1,3-oxazol-2-yl)-2-[(5S)-8-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 159375035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).