N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C23H23ClFN3O — CID 20905003

About N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 20905003) has the molecular formula C23H23ClFN3O and a molecular weight of 411.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• PubChem CID: 20905003
• Molecular Formula: C23H23ClFN3O
• Molecular Weight: 411.91 g/mol
• Exact Mass: 411.15
• IUPAC Name: N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• SMILES: CCN(C(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2)c1cccc(Cl)c1
• InChI: InChI=1S/C23H23ClFN3O/c1-2-27(19-11-7-9-17(24)15-19)23(29)21-20-12-4-3-5-13-28(20)22(26-21)16-8-6-10-18(25)14-16/h6-11,14-15H,2-5,12-13H2,1H3
• InChIKey: AMNBGFHDEYDGMD-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.91
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 20905003) is N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

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

The canonical SMILES for N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CCN(C(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2)c1cccc(Cl)c1.

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

The InChIKey is AMNBGFHDEYDGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O/c1-2-27(19-11-7-9-17(24)15-19)23(29)21-20-12-4-3-5-13-28(20)22(26-21)16-8-6-10-18(25)14-16/h6-11,14-15H,2-5,12-13H2,1H3.

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

N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 411.91 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 20905003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).