1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one

C62H76N16O7 — CID 157430059

About 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one (PubChem CID 157430059) has the molecular formula C62H76N16O7 and a molecular weight of 1157.39 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one
• PubChem CID: 157430059
• Molecular Formula: C62H76N16O7
• Molecular Weight: 1157.39 g/mol
• Exact Mass: 1156.61
• IUPAC Name: 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CCOCC3)CCC4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCCC4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.O=C1CCOCC1
• InChI: InChI=1S/C31H38N8O3.C26H30N8O2.C5H8O2/c1-31(2,3)29-36-28(37-42-29)27(40)16-20-8-12-39(24-9-13-41-14-10-24)18-22-15-21(5-6-25(20)22)26-7-11-32-30(35-26)34-23-17-33-38(4)19-23;1-26(2,3)24-32-23(33-36-24)22(35)12-16-7-9-27-13-18-11-17(5-6-20(16)18)21-8-10-28-25(31-21)30-19-14-29-34(4)15-19;6-5-1-3-7-4-2-5/h5-7,11,15,17,19-20,24H,8-10,12-14,16,18H2,1-4H3,(H,32,34,35);5-6,8,10-11,14-16,27H,7,9,12-13H2,1-4H3,(H,28,30,31);1-4H2
• InChIKey: BQKOMTMHDXJHGO-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 274.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.39
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one?

The IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one (CID 157430059) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one.

What is the SMILES notation for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one?

The canonical SMILES for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CCOCC3)CCC4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCCC4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.O=C1CCOCC1.

What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one?

The InChIKey is BQKOMTMHDXJHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3.C26H30N8O2.C5H8O2/c1-31(2,3)29-36-28(37-42-29)27(40)16-20-8-12-39(24-9-13-41-14-10-24)18-22-15-21(5-6-25(20)22)26-7-11-32-30(35-26)34-23-17-33-38(4)19-23;1-26(2,3)24-32-23(33-36-24)22(35)12-16-7-9-27-13-18-11-17(5-6-20(16)18)21-8-10-28-25(31-21)30-19-14-29-34(4)15-19;6-5-1-3-7-4-2-5/h5-7,11,15,17,19-20,24H,8-10,12-14,16,18H2,1-4H3,(H,32,34,35);5-6,8,10-11,14-16,27H,7,9,12-13H2,1-4H3,(H,28,30,31);1-4H2.

What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one?

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one has a molecular weight of 1157.39 g/mol, XLogP of 9.56, 13 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;oxan-4-one is sourced from PubChem (CID 157430059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).