[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

C28H35N3O4 — CID 29255605

About [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (PubChem CID 29255605) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.

Molecular Properties

• Compound Name: [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
• PubChem CID: 29255605
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
• SMILES: CC(C)(O)C#Cc1ccc(C(=O)N2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)cc1
• InChI: InChI=1S/C28H35N3O4/c1-28(2,34)10-9-22-3-6-24(7-4-22)27(33)31-16-18-35-26-8-5-23(19-25(26)21-31)20-30-13-11-29(12-14-30)15-17-32/h3-8,19,32,34H,11-18,20-21H2,1-2H3
• InChIKey: CFYNLDRNJKQPFU-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 76.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?

The IUPAC name of [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (CID 29255605) is [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.

What is the SMILES notation for [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?

The canonical SMILES for [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is CC(C)(O)C#Cc1ccc(C(=O)N2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)cc1.

What is the InChIKey of [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?

The InChIKey is CFYNLDRNJKQPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-28(2,34)10-9-22-3-6-24(7-4-22)27(33)31-16-18-35-26-8-5-23(19-25(26)21-31)20-30-13-11-29(12-14-30)15-17-32/h3-8,19,32,34H,11-18,20-21H2,1-2H3.

What are the key properties of [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?

[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone has a molecular weight of 477.61 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is sourced from PubChem (CID 29255605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).