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

C22H21ClFN3O — CID 20912007

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

3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 20912007) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• PubChem CID: 20912007
• Molecular Formula: C22H21ClFN3O
• Molecular Weight: 397.88 g/mol
• Exact Mass: 397.14
• IUPAC Name: 3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n3c2CCCCC3)cc1F
• InChI: InChI=1S/C22H21ClFN3O/c1-14-6-11-17(13-18(14)24)25-22(28)20-19-5-3-2-4-12-27(19)21(26-20)15-7-9-16(23)10-8-15/h6-11,13H,2-5,12H2,1H3,(H,25,28)
• InChIKey: MUXNNORRCQYWGU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.88
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 20912007) is 3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

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

The canonical SMILES for 3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n3c2CCCCC3)cc1F.

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

The InChIKey is MUXNNORRCQYWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c1-14-6-11-17(13-18(14)24)25-22(28)20-19-5-3-2-4-12-27(19)21(26-20)15-7-9-16(23)10-8-15/h6-11,13H,2-5,12H2,1H3,(H,25,28).

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

3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 397.88 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 20912007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).