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

C27H32N4O2 — CID 22551154

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

[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone (PubChem CID 22551154) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)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-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
• PubChem CID: 22551154
• Molecular Formula: C27H32N4O2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.25
• IUPAC Name: [4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
• SMILES: COc1ccc(N2CCN(C(=O)c3nc(-c4ccc(C)cc4)n4c3CCCCC4)CC2)cc1
• InChI: InChI=1S/C27H32N4O2/c1-20-7-9-21(10-8-20)26-28-25(24-6-4-3-5-15-31(24)26)27(32)30-18-16-29(17-19-30)22-11-13-23(33-2)14-12-22/h7-14H,3-6,15-19H2,1-2H3
• InChIKey: JIQQSAZULPXLAH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)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-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone (CID 22551154) is [4-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3nc(-c4ccc(C)cc4)n4c3CCCCC4)CC2)cc1.

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

The InChIKey is JIQQSAZULPXLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-20-7-9-21(10-8-20)26-28-25(24-6-4-3-5-15-31(24)26)27(32)30-18-16-29(17-19-30)22-11-13-23(33-2)14-12-22/h7-14H,3-6,15-19H2,1-2H3.

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

[4-(4-methoxyphenyl)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 444.58 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methoxyphenyl)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 22551154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).