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

C52H50BrN3O7Si — CID 23873356

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

N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23873356) has the molecular formula C52H50BrN3O7Si and a molecular weight of 936.98 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23873356
• Molecular Formula: C52H50BrN3O7Si
• Molecular Weight: 936.98 g/mol
• Exact Mass: 935.26
• IUPAC Name: N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(Cc4cccc(N5C(=O)c6ccccc6Oc6ccccc65)c4)c4ccc(Br)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C52H50BrN3O7Si/c1-34-49(64(3,4)40-24-22-39(61-2)23-25-40)47(31-48(58)54(27-28-57)32-35-13-6-5-7-14-35)63-52(34)42-30-37(53)21-26-43(42)55(51(52)60)33-36-15-12-16-38(29-36)56-44-18-9-11-20-46(44)62-45-19-10-8-17-41(45)50(56)59/h5-26,29-30,34,47,49,57H,27-28,31-33H2,1-4H3/t34-,47+,49-,52+/m0/s1
• InChIKey: MQMOITNZRIQVCA-VKVSYSAPSA-N
• XLogP: 9.72
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.98
LogP ≤ 5	9.72
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-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23873356) is N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

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

The canonical SMILES for N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(Cc4cccc(N5C(=O)c6ccccc6Oc6ccccc65)c4)c4ccc(Br)cc43)[C@H]2C)cc1.

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

The InChIKey is MQMOITNZRIQVCA-VKVSYSAPSA-N. The full InChI is InChI=1S/C52H50BrN3O7Si/c1-34-49(64(3,4)40-24-22-39(61-2)23-25-40)47(31-48(58)54(27-28-57)32-35-13-6-5-7-14-35)63-52(34)42-30-37(53)21-26-43(42)55(51(52)60)33-36-15-12-16-38(29-36)56-44-18-9-11-20-46(44)62-45-19-10-8-17-41(45)50(56)59/h5-26,29-30,34,47,49,57H,27-28,31-33H2,1-4H3/t34-,47+,49-,52+/m0/s1.

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

N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 936.98 g/mol, XLogP of 9.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23873356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).