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

C24H25N5O5 — CID 71708877

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

2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide (PubChem CID 71708877) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide
• PubChem CID: 71708877
• Molecular Formula: C24H25N5O5
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.19
• IUPAC Name: 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide
• SMILES: COCc1nc(-c2ccc(NC(=O)CN3C=Cc4cc(OC)c(OC)cc4CC3=O)cc2)n[nH]1
• InChI: InChI=1S/C24H25N5O5/c1-32-14-21-26-24(28-27-21)15-4-6-18(7-5-15)25-22(30)13-29-9-8-16-10-19(33-2)20(34-3)11-17(16)12-23(29)31/h4-11H,12-14H2,1-3H3,(H,25,30)(H,26,27,28)
• InChIKey: KELHUDDUORPZSR-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
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-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide?

The IUPAC name of 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide (CID 71708877) is 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide.

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

The canonical SMILES for 2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide is COCc1nc(-c2ccc(NC(=O)CN3C=Cc4cc(OC)c(OC)cc4CC3=O)cc2)n[nH]1.

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

The InChIKey is KELHUDDUORPZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-32-14-21-26-24(28-27-21)15-4-6-18(7-5-15)25-22(30)13-29-9-8-16-10-19(33-2)20(34-3)11-17(16)12-23(29)31/h4-11H,12-14H2,1-3H3,(H,25,30)(H,26,27,28).

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

2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide has a molecular weight of 463.49 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 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-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 71708877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).