[4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone

C28H34N4O — CID 22551225

About [4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone

[4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone (PubChem CID 22551225) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
• PubChem CID: 22551225
• Molecular Formula: C28H34N4O
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.27
• IUPAC Name: [4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
• SMILES: Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc(C)cc4C)CC3)c3n2CCCCC3)cc1
• InChI: InChI=1S/C28H34N4O/c1-20-8-11-23(12-9-20)27-29-26(25-7-5-4-6-14-32(25)27)28(33)31-17-15-30(16-18-31)24-13-10-21(2)19-22(24)3/h8-13,19H,4-7,14-18H2,1-3H3
• InChIKey: HRPWRAXPWMERHA-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone?

The IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone (CID 22551225) is [4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone.

What is the SMILES notation for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone?

The canonical SMILES for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone is Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc(C)cc4C)CC3)c3n2CCCCC3)cc1.

What is the InChIKey of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone?

The InChIKey is HRPWRAXPWMERHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-20-8-11-23(12-9-20)27-29-26(25-7-5-4-6-14-32(25)27)28(33)31-17-15-30(16-18-31)24-13-10-21(2)19-22(24)3/h8-13,19H,4-7,14-18H2,1-3H3.

What are the key properties of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone?

[4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone has a molecular weight of 442.61 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone is sourced from PubChem (CID 22551225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).