[(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C25H26N2O4S — CID 42480284

About [(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 42480284) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 42480284
• Molecular Formula: C25H26N2O4S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.16
• IUPAC Name: [(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: O=C([C@@H]1CCCO1)N1CCOc2c(cc(-c3cccnc3)cc2OCCc2cccs2)C1
• InChI: InChI=1S/C25H26N2O4S/c28-25(22-6-2-10-29-22)27-9-12-31-24-20(17-27)14-19(18-4-1-8-26-16-18)15-23(24)30-11-7-21-5-3-13-32-21/h1,3-5,8,13-16,22H,2,6-7,9-12,17H2/t22-/m0/s1
• InChIKey: RWDMCEXZXHLWLS-QFIPXVFZSA-N
• XLogP: 4.33
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of [(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 42480284) is [(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for [(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for [(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is O=C([C@@H]1CCCO1)N1CCOc2c(cc(-c3cccnc3)cc2OCCc2cccs2)C1.

What is the InChIKey of [(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is RWDMCEXZXHLWLS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O4S/c28-25(22-6-2-10-29-22)27-9-12-31-24-20(17-27)14-19(18-4-1-8-26-16-18)15-23(24)30-11-7-21-5-3-13-32-21/h1,3-5,8,13-16,22H,2,6-7,9-12,17H2/t22-/m0/s1.

What are the key properties of [(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

[(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 450.56 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 42480284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).