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

C42H51FN4O5Si — CID 23844743

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

N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23844743) has the molecular formula C42H51FN4O5Si and a molecular weight of 738.98 g/mol. Its IUPAC name is N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23844743
• Molecular Formula: C42H51FN4O5Si
• Molecular Weight: 738.98 g/mol
• Exact Mass: 738.36
• IUPAC Name: N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-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(-n3[nH]c4ccccc4c3=O)ccc21
• InChI: InChI=1S/C42H51FN4O5Si/c1-28(2)13-12-14-29(3)21-22-46-36-20-19-32(47-40(50)33-17-10-11-18-35(33)44-47)25-34(36)42(41(46)51)30(4)39(53(5,6)43)37(52-42)26-38(49)45(23-24-48)27-31-15-8-7-9-16-31/h7-11,13,15-21,25,30,37,39,44,48H,12,14,22-24,26-27H2,1-6H3/b29-21+/t30-,37+,39-,42+/m1/s1
• InChIKey: LORNIEZFEFGMPX-CMXDQFHFSA-N
• XLogP: 7.54
• TPSA: 107.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.98
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'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'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23844743) is N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-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(-n3[nH]c4ccccc4c3=O)ccc21.

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

The InChIKey is LORNIEZFEFGMPX-CMXDQFHFSA-N. The full InChI is InChI=1S/C42H51FN4O5Si/c1-28(2)13-12-14-29(3)21-22-46-36-20-19-32(47-40(50)33-17-10-11-18-35(33)44-47)25-34(36)42(41(46)51)30(4)39(53(5,6)43)37(52-42)26-38(49)45(23-24-48)27-31-15-8-7-9-16-31/h7-11,13,15-21,25,30,37,39,44,48H,12,14,22-24,26-27H2,1-6H3/b29-21+/t30-,37+,39-,42+/m1/s1.

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

N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 738.98 g/mol, XLogP of 7.54, 13 rotatable bonds, 2 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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23844743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).