[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone

C26H33N3O4 — CID 28697164

About [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone

[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone (PubChem CID 28697164) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone.

Molecular Properties

• Compound Name: [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone
• PubChem CID: 28697164
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone
• SMILES: C=CCOc1cccc(C(=O)N2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)c1
• InChI: InChI=1S/C26H33N3O4/c1-2-15-32-24-5-3-4-22(18-24)26(31)29-13-16-33-25-7-6-21(17-23(25)20-29)19-28-10-8-27(9-11-28)12-14-30/h2-7,17-18,30H,1,8-16,19-20H2
• InChIKey: YWGRBJZOMQQUKW-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 65.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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]-(3-prop-2-enoxyphenyl)methanone?

The IUPAC name of [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone (CID 28697164) is [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone.

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

The canonical SMILES for [7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone is C=CCOc1cccc(C(=O)N2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)c1.

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

The InChIKey is YWGRBJZOMQQUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-2-15-32-24-5-3-4-22(18-24)26(31)29-13-16-33-25-7-6-21(17-23(25)20-29)19-28-10-8-27(9-11-28)12-14-30/h2-7,17-18,30H,1,8-16,19-20H2.

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

[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone has a molecular weight of 451.57 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 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]-(3-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 28697164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).