methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate

C19H23N3O3 — CID 87040351

About methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate

methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate (PubChem CID 87040351) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate
• PubChem CID: 87040351
• Molecular Formula: C19H23N3O3
• Molecular Weight: 341.41 g/mol
• Exact Mass: 341.17
• IUPAC Name: methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate
• SMILES: COC(=O)[C@H](C)NC(=O)c1nc(-c2ccccc2)n2c1CCCCC2
• InChI: InChI=1S/C19H23N3O3/c1-13(19(24)25-2)20-18(23)16-15-11-7-4-8-12-22(15)17(21-16)14-9-5-3-6-10-14/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,20,23)/t13-/m0/s1
• InChIKey: HVFVMWUNWWAQMO-ZDUSSCGKSA-N
• XLogP: 2.57
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.41
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate?

The IUPAC name of methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate (CID 87040351) is methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate?

The canonical SMILES for methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1nc(-c2ccccc2)n2c1CCCCC2.

What is the InChIKey of methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate?

The InChIKey is HVFVMWUNWWAQMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13(19(24)25-2)20-18(23)16-15-11-7-4-8-12-22(15)17(21-16)14-9-5-3-6-10-14/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,20,23)/t13-/m0/s1.

What are the key properties of methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate?

methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate has a molecular weight of 341.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)amino]propanoate is sourced from PubChem (CID 87040351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).