N-benzyl-2-[(2'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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

C45H43BrFN3O6Si — CID 23845728

About N-benzyl-2-[(2'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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 23845728) has the molecular formula C45H43BrFN3O6Si and a molecular weight of 848.84 g/mol. Its IUPAC name is N-benzyl-2-[(2'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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: 23845728
• Molecular Formula: C45H43BrFN3O6Si
• Molecular Weight: 848.84 g/mol
• Exact Mass: 847.21
• IUPAC Name: N-benzyl-2-[(2'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1cccc(N3C(=O)c4ccccc4Oc4ccccc43)c1)c1ccc(Br)cc12
• InChI: InChI=1S/C45H43BrFN3O6Si/c1-29-42(57(2,3)47)40(26-41(52)48(22-23-51)27-30-12-5-4-6-13-30)56-45(29)35-25-32(46)20-21-36(35)49(44(45)54)28-31-14-11-15-33(24-31)50-37-17-8-10-19-39(37)55-38-18-9-7-16-34(38)43(50)53/h4-21,24-25,29,40,42,51H,22-23,26-28H2,1-3H3/t29-,40+,42-,45+/m1/s1
• InChIKey: RGZMPDXINQCSLE-CDJWNRJBSA-N
• XLogP: 9.27
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.84
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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 23845728) is N-benzyl-2-[(2'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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 C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1cccc(N3C(=O)c4ccccc4Oc4ccccc43)c1)c1ccc(Br)cc12.

What is the InChIKey of N-benzyl-2-[(2'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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 RGZMPDXINQCSLE-CDJWNRJBSA-N. The full InChI is InChI=1S/C45H43BrFN3O6Si/c1-29-42(57(2,3)47)40(26-41(52)48(22-23-51)27-30-12-5-4-6-13-30)56-45(29)35-25-32(46)20-21-36(35)49(44(45)54)28-31-14-11-15-33(24-31)50-37-17-8-10-19-39(37)55-38-18-9-7-16-34(38)43(50)53/h4-21,24-25,29,40,42,51H,22-23,26-28H2,1-3H3/t29-,40+,42-,45+/m1/s1.

What are the key properties of N-benzyl-2-[(2'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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 848.84 g/mol, XLogP of 9.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-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 23845728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).