N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C48H54FN3O6Si — CID 23786731

About N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23786731) has the molecular formula C48H54FN3O6Si and a molecular weight of 816.06 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23786731
• Molecular Formula: C48H54FN3O6Si
• Molecular Weight: 816.06 g/mol
• Exact Mass: 815.38
• IUPAC Name: N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: CC(C)=CCC/C(C)=C/CN1C(=O)[C@]2(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(N3C(=O)c4ccccc4Oc4ccccc43)ccc21
• InChI: InChI=1S/C48H54FN3O6Si/c1-32(2)15-14-16-33(3)25-26-51-39-24-23-36(52-40-20-11-13-22-42(40)57-41-21-12-10-19-37(41)46(52)55)29-38(39)48(47(51)56)34(4)45(59(5,6)49)43(58-48)30-44(54)50(27-28-53)31-35-17-8-7-9-18-35/h7-13,15,17-25,29,34,43,45,53H,14,16,26-28,30-31H2,1-6H3/b33-25+/t34-,43+,45-,48+/m0/s1
• InChIKey: LEWILGXYZRKOBI-YIKNRUKWSA-N
• XLogP: 10.00
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.06
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23786731) is N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is CC(C)=CCC/C(C)=C/CN1C(=O)[C@]2(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(N3C(=O)c4ccccc4Oc4ccccc43)ccc21.

What is the InChIKey of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is LEWILGXYZRKOBI-YIKNRUKWSA-N. The full InChI is InChI=1S/C48H54FN3O6Si/c1-32(2)15-14-16-33(3)25-26-51-39-24-23-36(52-40-20-11-13-22-42(40)57-41-21-12-10-19-37(41)46(52)55)29-38(39)48(47(51)56)34(4)45(59(5,6)49)43(58-48)30-44(54)50(27-28-53)31-35-17-8-7-9-18-35/h7-13,15,17-25,29,34,43,45,53H,14,16,26-28,30-31H2,1-6H3/b33-25+/t34-,43+,45-,48+/m0/s1.

What are the key properties of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 816.06 g/mol, XLogP of 10.00, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23786731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).