1-(5-tert-butyl-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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 162041717
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(5-tert-butyl-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3CCOCC3)CCC4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCCC4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.O=C1CCOCC1
InChIInChI=1S/C31H38N8O3.C26H30N8O2.C5H8O2/c1-31(2,3)29-37-36-28(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)24-33-32-23(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
InChIKeyYXJDXQPLQFBSHZ-UHFFFAOYSA-N
MW1157.39 g/mol
LogP9.56
Rot. Bonds13
About 1-(5-tert-butyl-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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 162041717) has the molecular formula C62H76N16O7 and a molecular weight of 1157.39 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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 | 162041717 |
| Molecular Formula | C62H76N16O7 |
| Molecular Weight | 1157.39 g/mol |
| Exact Mass | 1156.61 |
| IUPAC Name | 1-(5-tert-butyl-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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)c3nnc(C(C)(C)C)o3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCCC4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.O=C1CCOCC1 |
| InChI | InChI=1S/C31H38N8O3.C26H30N8O2.C5H8O2/c1-31(2,3)29-37-36-28(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)24-33-32-23(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 | YXJDXQPLQFBSHZ-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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 162041717) is 1-(5-tert-butyl-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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)c3nnc(C(C)(C)C)o3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCCC4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.O=C1CCOCC1.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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 YXJDXQPLQFBSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3.C26H30N8O2.C5H8O2/c1-31(2,3)29-37-36-28(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)24-33-32-23(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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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 162041717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 162041717 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.