N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide

C46H47N3O7Si — CID 23872364

About N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide

N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide (PubChem CID 23872364) has the molecular formula C46H47N3O7Si and a molecular weight of 781.98 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide
• PubChem CID: 23872364
• Molecular Formula: C46H47N3O7Si
• Molecular Weight: 781.98 g/mol
• Exact Mass: 781.32
• IUPAC Name: N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(C)c4ccc(N5C(=O)c6ccccc6Oc6ccccc65)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C46H47N3O7Si/c1-30-43(57(4,5)34-22-20-33(54-3)21-23-34)41(28-42(51)48(25-26-50)29-31-13-7-6-8-14-31)56-46(30)36-27-32(19-24-37(36)47(2)45(46)53)49-38-16-10-12-18-40(38)55-39-17-11-9-15-35(39)44(49)52/h6-24,27,30,41,43,50H,25-26,28-29H2,1-5H3/t30-,41+,43-,46+/m0/s1
• InChIKey: FAOCCFKYQVHRCU-ZDIOVMMESA-N
• XLogP: 7.38
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.98
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide?

The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide (CID 23872364) is N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide.

What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide?

The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(C)c4ccc(N5C(=O)c6ccccc6Oc6ccccc65)cc43)[C@H]2C)cc1.

What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide?

The InChIKey is FAOCCFKYQVHRCU-ZDIOVMMESA-N. The full InChI is InChI=1S/C46H47N3O7Si/c1-30-43(57(4,5)34-22-20-33(54-3)21-23-34)41(28-42(51)48(25-26-50)29-31-13-7-6-8-14-31)56-46(30)36-27-32(19-24-37(36)47(2)45(46)53)49-38-16-10-12-18-40(38)55-39-17-11-9-15-35(39)44(49)52/h6-24,27,30,41,43,50H,25-26,28-29H2,1-5H3/t30-,41+,43-,46+/m0/s1.

What are the key properties of N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide?

N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide has a molecular weight of 781.98 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide is sourced from PubChem (CID 23872364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).