7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C20H26N2O3 — CID 156648347

About 7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 156648347) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

• Compound Name: 7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
• PubChem CID: 156648347
• Molecular Formula: C20H26N2O3
• Molecular Weight: 342.44 g/mol
• Exact Mass: 342.19
• IUPAC Name: 7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
• SMILES: CN1C(=O)CCOc2ccc(C#CC3(O)CN(CC(C)(C)C)C3)cc21
• InChI: InChI=1S/C20H26N2O3/c1-19(2,3)12-22-13-20(24,14-22)9-7-15-5-6-17-16(11-15)21(4)18(23)8-10-25-17/h5-6,11,24H,8,10,12-14H2,1-4H3
• InChIKey: MOJGDAGSTAYBTB-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.44
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

The IUPAC name of 7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 156648347) is 7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

What is the SMILES notation for 7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

The canonical SMILES for 7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)CCOc2ccc(C#CC3(O)CN(CC(C)(C)C)C3)cc21.

What is the InChIKey of 7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

The InChIKey is MOJGDAGSTAYBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-19(2,3)12-22-13-20(24,14-22)9-7-15-5-6-17-16(11-15)21(4)18(23)8-10-25-17/h5-6,11,24H,8,10,12-14H2,1-4H3.

What are the key properties of 7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 342.44 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 156648347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).