[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone

C24H25NO5 — CID 118756632

About [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone

[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone (PubChem CID 118756632) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone
• PubChem CID: 118756632
• Molecular Formula: C24H25NO5
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.17
• IUPAC Name: [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone
• SMILES: CC(C)C(O)c1ccc2c(c1)CN(C(=O)c1ccc(Oc3ccccc3)o1)CCO2
• InChI: InChI=1S/C24H25NO5/c1-16(2)23(26)17-8-9-20-18(14-17)15-25(12-13-28-20)24(27)21-10-11-22(30-21)29-19-6-4-3-5-7-19/h3-11,14,16,23,26H,12-13,15H2,1-2H3
• InChIKey: BRVVKZYLGZXRLM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 72.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone?

The IUPAC name of [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone (CID 118756632) is [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone.

What is the SMILES notation for [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone?

The canonical SMILES for [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone is CC(C)C(O)c1ccc2c(c1)CN(C(=O)c1ccc(Oc3ccccc3)o1)CCO2.

What is the InChIKey of [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone?

The InChIKey is BRVVKZYLGZXRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-16(2)23(26)17-8-9-20-18(14-17)15-25(12-13-28-20)24(27)21-10-11-22(30-21)29-19-6-4-3-5-7-19/h3-11,14,16,23,26H,12-13,15H2,1-2H3.

What are the key properties of [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone?

[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone has a molecular weight of 407.47 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenoxyfuran-2-yl)methanone is sourced from PubChem (CID 118756632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).