1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

C26H27NO3S — CID 45189908

About 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one (PubChem CID 45189908) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• PubChem CID: 45189908
• Molecular Formula: C26H27NO3S
• Molecular Weight: 433.57 g/mol
• Exact Mass: 433.17
• IUPAC Name: 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CCOc2c(cc(-c3cccs3)cc2OC2CCc3ccccc32)C1
• InChI: InChI=1S/C26H27NO3S/c1-17(2)26(28)27-11-12-29-25-20(16-27)14-19(24-8-5-13-31-24)15-23(25)30-22-10-9-18-6-3-4-7-21(18)22/h3-8,13-15,17,22H,9-12,16H2,1-2H3
• InChIKey: WCJQMTIKBRBHHH-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.57
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one (CID 45189908) is 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCOc2c(cc(-c3cccs3)cc2OC2CCc3ccccc32)C1.

What is the InChIKey of 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one?

The InChIKey is WCJQMTIKBRBHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-17(2)26(28)27-11-12-29-25-20(16-27)14-19(24-8-5-13-31-24)15-23(25)30-22-10-9-18-6-3-4-7-21(18)22/h3-8,13-15,17,22H,9-12,16H2,1-2H3.

What are the key properties of 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one?

1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one has a molecular weight of 433.57 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 45189908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).