1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one

C20H23N3O4 — CID 42319295

About 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one

1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one (PubChem CID 42319295) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one.

Molecular Properties

• Compound Name: 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• PubChem CID: 42319295
• Molecular Formula: C20H23N3O4
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.17
• IUPAC Name: 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• SMILES: C=CCCC(=O)N1CCOc2c(cc(-c3ccc(OC)nn3)cc2OC)C1
• InChI: InChI=1S/C20H23N3O4/c1-4-5-6-19(24)23-9-10-27-20-15(13-23)11-14(12-17(20)25-2)16-7-8-18(26-3)22-21-16/h4,7-8,11-12H,1,5-6,9-10,13H2,2-3H3
• InChIKey: CQABQLXMBKKBOL-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 73.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one?

The IUPAC name of 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one (CID 42319295) is 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one.

What is the SMILES notation for 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one?

The canonical SMILES for 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one is C=CCCC(=O)N1CCOc2c(cc(-c3ccc(OC)nn3)cc2OC)C1.

What is the InChIKey of 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one?

The InChIKey is CQABQLXMBKKBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-4-5-6-19(24)23-9-10-27-20-15(13-23)11-14(12-17(20)25-2)16-7-8-18(26-3)22-21-16/h4,7-8,11-12H,1,5-6,9-10,13H2,2-3H3.

What are the key properties of 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one?

1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one has a molecular weight of 369.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one is sourced from PubChem (CID 42319295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).