1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one

C25H27NO3S — CID 45186970

About 1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one

1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 45186970) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one
• PubChem CID: 45186970
• Molecular Formula: C25H27NO3S
• Molecular Weight: 421.56 g/mol
• Exact Mass: 421.17
• IUPAC Name: 1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one
• SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(C(=O)CCc1cccs1)CCO2
• InChI: InChI=1S/C25H27NO3S/c1-2-28-25(19-7-4-3-5-8-19)20-10-12-23-21(17-20)18-26(14-15-29-23)24(27)13-11-22-9-6-16-30-22/h3-10,12,16-17,25H,2,11,13-15,18H2,1H3
• InChIKey: ZZVMFYKUGVQJPS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one?

The IUPAC name of 1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one (CID 45186970) is 1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one.

What is the SMILES notation for 1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one?

The canonical SMILES for 1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one is CCOC(c1ccccc1)c1ccc2c(c1)CN(C(=O)CCc1cccs1)CCO2.

What is the InChIKey of 1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one?

The InChIKey is ZZVMFYKUGVQJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-2-28-25(19-7-4-3-5-8-19)20-10-12-23-21(17-20)18-26(14-15-29-23)24(27)13-11-22-9-6-16-30-22/h3-10,12,16-17,25H,2,11,13-15,18H2,1H3.

What are the key properties of 1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one?

1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 421.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 45186970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).