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

C26H25ClN4O3 — CID 20912076

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

3-(4-chlorophenyl)-N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 20912076) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• PubChem CID: 20912076
• Molecular Formula: C26H25ClN4O3
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.16
• IUPAC Name: 3-(4-chlorophenyl)-N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• SMILES: CCOc1ccc(-c2cc(NC(=O)c3nc(-c4ccc(Cl)cc4)n4c3CCCCC4)on2)cc1
• InChI: InChI=1S/C26H25ClN4O3/c1-2-33-20-13-9-17(10-14-20)21-16-23(34-30-21)28-26(32)24-22-6-4-3-5-15-31(22)25(29-24)18-7-11-19(27)12-8-18/h7-14,16H,2-6,15H2,1H3,(H,28,32)
• InChIKey: IYUSMFHYUXLGMN-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 20912076) is 3-(4-chlorophenyl)-N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

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

The canonical SMILES for 3-(4-chlorophenyl)-N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CCOc1ccc(-c2cc(NC(=O)c3nc(-c4ccc(Cl)cc4)n4c3CCCCC4)on2)cc1.

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

The InChIKey is IYUSMFHYUXLGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-2-33-20-13-9-17(10-14-20)21-16-23(34-30-21)28-26(32)24-22-6-4-3-5-15-31(22)25(29-24)18-7-11-19(27)12-8-18/h7-14,16H,2-6,15H2,1H3,(H,28,32).

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

3-(4-chlorophenyl)-N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 476.96 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 20912076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).