1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone

C17H19N3O3 — CID 56702888

About 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone

1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone (PubChem CID 56702888) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone.

Molecular Properties

• Compound Name: 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
• PubChem CID: 56702888
• Molecular Formula: C17H19N3O3
• Molecular Weight: 313.36 g/mol
• Exact Mass: 313.14
• IUPAC Name: 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
• SMILES: CNCC(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1
• InChI: InChI=1S/C17H19N3O3/c1-18-10-16(22)20-5-6-23-17-14(11-20)7-13(8-15(17)21)12-3-2-4-19-9-12/h2-4,7-9,18,21H,5-6,10-11H2,1H3
• InChIKey: JGRXKFZRUDMAHQ-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.36
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone?

The IUPAC name of 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone (CID 56702888) is 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone.

What is the SMILES notation for 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone?

The canonical SMILES for 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone is CNCC(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1.

What is the InChIKey of 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone?

The InChIKey is JGRXKFZRUDMAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-18-10-16(22)20-5-6-23-17-14(11-20)7-13(8-15(17)21)12-3-2-4-19-9-12/h2-4,7-9,18,21H,5-6,10-11H2,1H3.

What are the key properties of 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone?

1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone has a molecular weight of 313.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 56702888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).