1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one

C28H29NO4S — CID 75099364

About 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one

1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 75099364) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
• PubChem CID: 75099364
• Molecular Formula: C28H29NO4S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.18
• IUPAC Name: 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
• SMILES: Cc1ccccc1-c1cc2c(c(OCC3CCOC3)c1)OCCN(C(=O)C=Cc1cccs1)C2
• InChI: InChI=1S/C28H29NO4S/c1-20-5-2-3-7-25(20)22-15-23-17-29(27(30)9-8-24-6-4-14-34-24)11-13-32-28(23)26(16-22)33-19-21-10-12-31-18-21/h2-9,14-16,21H,10-13,17-19H2,1H3
• InChIKey: WDJVNDAUHABYTJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one?

The IUPAC name of 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 75099364) is 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one.

What is the SMILES notation for 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one?

The canonical SMILES for 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1ccccc1-c1cc2c(c(OCC3CCOC3)c1)OCCN(C(=O)C=Cc1cccs1)C2.

What is the InChIKey of 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one?

The InChIKey is WDJVNDAUHABYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S/c1-20-5-2-3-7-25(20)22-15-23-17-29(27(30)9-8-24-6-4-14-34-24)11-13-32-28(23)26(16-22)33-19-21-10-12-31-18-21/h2-9,14-16,21H,10-13,17-19H2,1H3.

What are the key properties of 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one?

1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 475.61 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 75099364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).