1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

C25H27NO4S — CID 26363117

About 1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one (PubChem CID 26363117) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• PubChem CID: 26363117
• Molecular Formula: C25H27NO4S
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.17
• IUPAC Name: 1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1
• InChI: InChI=1S/C25H27NO4S/c1-16(2)25(27)26-8-10-29-24-18(13-26)11-17(12-22(24)30-19-7-9-28-14-19)21-15-31-23-6-4-3-5-20(21)23/h3-6,11-12,15-16,19H,7-10,13-14H2,1-2H3/t19-/m0/s1
• InChIKey: KRSANMGBGPTRHF-IBGZPJMESA-N
• XLogP: 5.11
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one (CID 26363117) is 1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1.

What is the InChIKey of 1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one?

The InChIKey is KRSANMGBGPTRHF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27NO4S/c1-16(2)25(27)26-8-10-29-24-18(13-26)11-17(12-22(24)30-19-7-9-28-14-19)21-15-31-23-6-4-3-5-20(21)23/h3-6,11-12,15-16,19H,7-10,13-14H2,1-2H3/t19-/m0/s1.

What are the key properties of 1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one?

1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one has a molecular weight of 437.56 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 26363117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).