(4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone

C25H33N7O2 — CID 66558244

About (4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone

(4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone (PubChem CID 66558244) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is (4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone.

Molecular Properties

• Compound Name: (4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone
• PubChem CID: 66558244
• Molecular Formula: C25H33N7O2
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.27
• IUPAC Name: (4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone
• SMILES: CC(C)n1ncnc1-c1cn2c(n1)-c1cc(C(=O)N3CCN(C(C)(C)C)CC3)ccc1OCC2
• InChI: InChI=1S/C25H33N7O2/c1-17(2)32-23(26-16-27-32)20-15-30-12-13-34-21-7-6-18(14-19(21)22(30)28-20)24(33)29-8-10-31(11-9-29)25(3,4)5/h6-7,14-17H,8-13H2,1-5H3
• InChIKey: ORAFSXNAIORUHG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 81.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone?

The IUPAC name of (4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone (CID 66558244) is (4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone.

What is the SMILES notation for (4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone?

The canonical SMILES for (4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone is CC(C)n1ncnc1-c1cn2c(n1)-c1cc(C(=O)N3CCN(C(C)(C)C)CC3)ccc1OCC2.

What is the InChIKey of (4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone?

The InChIKey is ORAFSXNAIORUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-17(2)32-23(26-16-27-32)20-15-30-12-13-34-21-7-6-18(14-19(21)22(30)28-20)24(33)29-8-10-31(11-9-29)25(3,4)5/h6-7,14-17H,8-13H2,1-5H3.

What are the key properties of (4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone?

(4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone has a molecular weight of 463.59 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylpiperazin-1-yl)-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone is sourced from PubChem (CID 66558244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).