3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C21H22N4O — CID 45106502

About 3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 45106502) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• PubChem CID: 45106502
• Molecular Formula: C21H22N4O
• Molecular Weight: 346.43 g/mol
• Exact Mass: 346.18
• IUPAC Name: 3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• SMILES: Cc1ccc(-c2nc(C(=O)Nc3ccccn3)c3n2CCCCC3)cc1
• InChI: InChI=1S/C21H22N4O/c1-15-9-11-16(12-10-15)20-24-19(17-7-3-2-6-14-25(17)20)21(26)23-18-8-4-5-13-22-18/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,22,23,26)
• InChIKey: KYSFTXJTWSDCSC-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.43
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The IUPAC name of 3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 45106502) is 3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

What is the SMILES notation for 3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The canonical SMILES for 3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is Cc1ccc(-c2nc(C(=O)Nc3ccccn3)c3n2CCCCC3)cc1.

What is the InChIKey of 3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The InChIKey is KYSFTXJTWSDCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-9-11-16(12-10-15)20-24-19(17-7-3-2-6-14-25(17)20)21(26)23-18-8-4-5-13-22-18/h4-5,8-13H,2-3,6-7,14H2,1H3,(H,22,23,26).

What are the key properties of 3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 45106502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).