7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C22H22ClN3O2 — CID 56756256

About 7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56756256) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

• Compound Name: 7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• PubChem CID: 56756256
• Molecular Formula: C22H22ClN3O2
• Molecular Weight: 395.89 g/mol
• Exact Mass: 395.14
• IUPAC Name: 7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• SMILES: CC(C)c1ccc(N2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)nn1
• InChI: InChI=1S/C22H22ClN3O2/c1-14(2)19-6-7-21(25-24-19)26-8-9-28-22-17(13-26)10-16(12-20(22)27)15-4-3-5-18(23)11-15/h3-7,10-12,14,27H,8-9,13H2,1-2H3
• InChIKey: TYVZXHNWMHFRGK-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.89
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The IUPAC name of 7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56756256) is 7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

What is the SMILES notation for 7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The canonical SMILES for 7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is CC(C)c1ccc(N2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)nn1.

What is the InChIKey of 7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The InChIKey is TYVZXHNWMHFRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-14(2)19-6-7-21(25-24-19)26-8-9-28-22-17(13-26)10-16(12-20(22)27)15-4-3-5-18(23)11-15/h3-7,10-12,14,27H,8-9,13H2,1-2H3.

What are the key properties of 7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 395.89 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chlorophenyl)-4-(6-propan-2-ylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56756256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).