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

C25H35N7O — CID 66558242

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

10-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 66558242) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 10-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

• Compound Name: 10-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
• PubChem CID: 66558242
• Molecular Formula: C25H35N7O
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.29
• IUPAC Name: 10-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
• SMILES: CC(C)n1ncnc1-c1cn2c(n1)-c1cc(CN3CCN(C(C)(C)C)CC3)ccc1OCC2
• InChI: InChI=1S/C25H35N7O/c1-18(2)32-24(26-17-27-32)21-16-30-12-13-33-22-7-6-19(14-20(22)23(30)28-21)15-29-8-10-31(11-9-29)25(3,4)5/h6-7,14,16-18H,8-13,15H2,1-5H3
• InChIKey: MBNYACZBQVCQMH-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 64.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 10-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 66558242) is 10-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

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

The canonical SMILES for 10-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is CC(C)n1ncnc1-c1cn2c(n1)-c1cc(CN3CCN(C(C)(C)C)CC3)ccc1OCC2.

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

The InChIKey is MBNYACZBQVCQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-18(2)32-24(26-17-27-32)21-16-30-12-13-33-22-7-6-19(14-20(22)23(30)28-21)15-29-8-10-31(11-9-29)25(3,4)5/h6-7,14,16-18H,8-13,15H2,1-5H3.

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

10-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 449.60 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 66558242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).