1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one

C31H31NO4S — CID 45197363

About 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one

1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 45197363) has the molecular formula C31H31NO4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• PubChem CID: 45197363
• Molecular Formula: C31H31NO4S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• SMILES: Cc1ccc(CCC(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3OC3CCOC3)C2)cc1
• InChI: InChI=1S/C31H31NO4S/c1-21-6-8-22(9-7-21)10-11-30(33)32-13-15-35-31-24(18-32)16-23(17-28(31)36-25-12-14-34-19-25)27-20-37-29-5-3-2-4-26(27)29/h2-9,16-17,20,25H,10-15,18-19H2,1H3
• InChIKey: XOQISCMFQUWEFD-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	6.40
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-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one?

The IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one (CID 45197363) is 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one.

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

The canonical SMILES for 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3OC3CCOC3)C2)cc1.

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

The InChIKey is XOQISCMFQUWEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4S/c1-21-6-8-22(9-7-21)10-11-30(33)32-13-15-35-31-24(18-32)16-23(17-28(31)36-25-12-14-34-19-25)27-20-37-29-5-3-2-4-26(27)29/h2-9,16-17,20,25H,10-15,18-19H2,1H3.

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

1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 513.66 g/mol, XLogP of 6.40, 6 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-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 45197363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).