N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C25H29N3O2 — CID 55636679

About N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 55636679) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• PubChem CID: 55636679
• Molecular Formula: C25H29N3O2
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.23
• IUPAC Name: N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• SMILES: COc1ccccc1C(C)N(C)C(=O)c1nc(-c2ccccc2)n2c1CCCCC2
• InChI: InChI=1S/C25H29N3O2/c1-18(20-14-9-10-16-22(20)30-3)27(2)25(29)23-21-15-8-5-11-17-28(21)24(26-23)19-12-6-4-7-13-19/h4,6-7,9-10,12-14,16,18H,5,8,11,15,17H2,1-3H3
• InChIKey: MZHFLYXLZZXQTR-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The IUPAC name of N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 55636679) is N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

What is the SMILES notation for N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The canonical SMILES for N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is COc1ccccc1C(C)N(C)C(=O)c1nc(-c2ccccc2)n2c1CCCCC2.

What is the InChIKey of N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The InChIKey is MZHFLYXLZZXQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-18(20-14-9-10-16-22(20)30-3)27(2)25(29)23-21-15-8-5-11-17-28(21)24(26-23)19-12-6-4-7-13-19/h4,6-7,9-10,12-14,16,18H,5,8,11,15,17H2,1-3H3.

What are the key properties of N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 55636679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).