2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide

C26H28N4O5 — CID 75490652

About 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide

2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide (PubChem CID 75490652) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide
• PubChem CID: 75490652
• Molecular Formula: C26H28N4O5
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide
• SMILES: COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc(-n3nc(C)cc3C)c(OC)c1)C=C2
• InChI: InChI=1S/C26H28N4O5/c1-16-10-17(2)30(28-16)21-7-6-20(14-22(21)33-3)27-25(31)15-29-9-8-18-11-23(34-4)24(35-5)12-19(18)13-26(29)32/h6-12,14H,13,15H2,1-5H3,(H,27,31)
• InChIKey: IEMRXMRODIUGBB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide?

The IUPAC name of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide (CID 75490652) is 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide.

What is the SMILES notation for 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide?

The canonical SMILES for 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide is COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc(-n3nc(C)cc3C)c(OC)c1)C=C2.

What is the InChIKey of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide?

The InChIKey is IEMRXMRODIUGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-16-10-17(2)30(28-16)21-7-6-20(14-22(21)33-3)27-25(31)15-29-9-8-18-11-23(34-4)24(35-5)12-19(18)13-26(29)32/h6-12,14H,13,15H2,1-5H3,(H,27,31).

What are the key properties of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide?

2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide has a molecular weight of 476.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide is sourced from PubChem (CID 75490652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).