5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol

C22H22FN3O — CID 66965204

About 5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol

5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol (PubChem CID 66965204) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol
• PubChem CID: 66965204
• Molecular Formula: C22H22FN3O
• Molecular Weight: 363.44 g/mol
• Exact Mass: 363.17
• IUPAC Name: 5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol
• SMILES: Cc1ccc(-c2ccc3c(c2)CN(C)CC(O)C3c2ccc(F)cc2)nn1
• InChI: InChI=1S/C22H22FN3O/c1-14-3-10-20(25-24-14)16-6-9-19-17(11-16)12-26(2)13-21(27)22(19)15-4-7-18(23)8-5-15/h3-11,21-22,27H,12-13H2,1-2H3
• InChIKey: PLKBBBPCSWHWQL-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.44
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol?

The IUPAC name of 5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol (CID 66965204) is 5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol.

What is the SMILES notation for 5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol?

The canonical SMILES for 5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol is Cc1ccc(-c2ccc3c(c2)CN(C)CC(O)C3c2ccc(F)cc2)nn1.

What is the InChIKey of 5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol?

The InChIKey is PLKBBBPCSWHWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-14-3-10-20(25-24-14)16-6-9-19-17(11-16)12-26(2)13-21(27)22(19)15-4-7-18(23)8-5-15/h3-11,21-22,27H,12-13H2,1-2H3.

What are the key properties of 5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol?

5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol has a molecular weight of 363.44 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol is sourced from PubChem (CID 66965204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).