3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C24H29N5O4 — CID 86693266

About 3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693266) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• PubChem CID: 86693266
• Molecular Formula: C24H29N5O4
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.22
• IUPAC Name: 3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• SMILES: CC(=O)N1CCN(Cc2c(C(N)=O)nc3n2CCOc2ccc(C#CC(C)(C)O)cc2-3)CC1
• InChI: InChI=1S/C24H29N5O4/c1-16(30)28-10-8-27(9-11-28)15-19-21(22(25)31)26-23-18-14-17(6-7-24(2,3)32)4-5-20(18)33-13-12-29(19)23/h4-5,14,32H,8-13,15H2,1-3H3,(H2,25,31)
• InChIKey: XISIHYGPZATBMK-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 113.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The IUPAC name of 3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693266) is 3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

What is the SMILES notation for 3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The canonical SMILES for 3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(=O)N1CCN(Cc2c(C(N)=O)nc3n2CCOc2ccc(C#CC(C)(C)O)cc2-3)CC1.

What is the InChIKey of 3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The InChIKey is XISIHYGPZATBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-16(30)28-10-8-27(9-11-28)15-19-21(22(25)31)26-23-18-14-17(6-7-24(2,3)32)4-5-20(18)33-13-12-29(19)23/h4-5,14,32H,8-13,15H2,1-3H3,(H2,25,31).

What are the key properties of 3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-acetylpiperazin-1-yl)methyl]-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).