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

C21H18ClF2N3O — CID 20912009

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

3-(4-chlorophenyl)-N-(2,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 20912009) has the molecular formula C21H18ClF2N3O and a molecular weight of 401.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(2,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-(2,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• PubChem CID: 20912009
• Molecular Formula: C21H18ClF2N3O
• Molecular Weight: 401.84 g/mol
• Exact Mass: 401.11
• IUPAC Name: 3-(4-chlorophenyl)-N-(2,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1F)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2
• InChI: InChI=1S/C21H18ClF2N3O/c22-14-7-5-13(6-8-14)20-26-19(18-4-2-1-3-11-27(18)20)21(28)25-17-10-9-15(23)12-16(17)24/h5-10,12H,1-4,11H2,(H,25,28)
• InChIKey: GPNJWWVLRSUWPK-UHFFFAOYSA-N
• XLogP: 5.46
• 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	401.84
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-N-(2,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 20912009) is 3-(4-chlorophenyl)-N-(2,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

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

The canonical SMILES for 3-(4-chlorophenyl)-N-(2,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is O=C(Nc1ccc(F)cc1F)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2.

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

The InChIKey is GPNJWWVLRSUWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O/c22-14-7-5-13(6-8-14)20-26-19(18-4-2-1-3-11-27(18)20)21(28)25-17-10-9-15(23)12-16(17)24/h5-10,12H,1-4,11H2,(H,25,28).

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

3-(4-chlorophenyl)-N-(2,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 401.84 g/mol, XLogP of 5.46, 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-(2,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 20912009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).