1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

C32H32N4O3S — CID 45211856

About 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 45211856) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• PubChem CID: 45211856
• Molecular Formula: C32H32N4O3S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.22
• IUPAC Name: 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• SMILES: Cc1cc(C)n(CCC(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3OCCc3ccccn3)C2)n1
• InChI: InChI=1S/C32H32N4O3S/c1-22-17-23(2)36(34-22)13-10-31(37)35-14-16-39-32-25(20-35)18-24(28-21-40-30-9-4-3-8-27(28)30)19-29(32)38-15-11-26-7-5-6-12-33-26/h3-9,12,17-19,21H,10-11,13-16,20H2,1-2H3
• InChIKey: FJGICJMKLNUELI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?

The IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 45211856) is 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.

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

The canonical SMILES for 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(CCC(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3OCCc3ccccn3)C2)n1.

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

The InChIKey is FJGICJMKLNUELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-22-17-23(2)36(34-22)13-10-31(37)35-14-16-39-32-25(20-35)18-24(28-21-40-30-9-4-3-8-27(28)30)19-29(32)38-15-11-26-7-5-6-12-33-26/h3-9,12,17-19,21H,10-11,13-16,20H2,1-2H3.

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

1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 552.70 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 45211856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).