1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

C22H26N8O2 — CID 78905371

About 1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 78905371) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
• PubChem CID: 78905371
• Molecular Formula: C22H26N8O2
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.22
• IUPAC Name: 1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
• SMILES: O=C(Cn1cnnn1)N1CCN(C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)CC1
• InChI: InChI=1S/C22H26N8O2/c31-19(15-29-16-23-25-26-29)27-11-13-28(14-12-27)22(32)20-18-9-5-2-6-10-30(18)21(24-20)17-7-3-1-4-8-17/h1,3-4,7-8,16H,2,5-6,9-15H2
• InChIKey: MBJIBCVTEJBCMI-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 102.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?

The IUPAC name of 1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 78905371) is 1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

What is the SMILES notation for 1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?

The canonical SMILES for 1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1CCN(C(=O)c2nc(-c3ccccc3)n3c2CCCCC3)CC1.

What is the InChIKey of 1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?

The InChIKey is MBJIBCVTEJBCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c31-19(15-29-16-23-25-26-29)27-11-13-28(14-12-27)22(32)20-18-9-5-2-6-10-30(18)21(24-20)17-7-3-1-4-8-17/h1,3-4,7-8,16H,2,5-6,9-15H2.

What are the key properties of 1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?

1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 434.50 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 78905371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).