(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one

C38H43FN4O5Si — CID 23957540

About (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23957540) has the molecular formula C38H43FN4O5Si and a molecular weight of 682.87 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23957540
• Molecular Formula: C38H43FN4O5Si
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.30
• IUPAC Name: (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(N3N=C(c4ccccc4)CCC3=O)cc12
• InChI: InChI=1S/C38H43FN4O5Si/c1-25-36(49(2,3)39)33(22-35(46)41-20-10-15-29(41)24-44)48-38(25)30-21-28(43-34(45)19-17-31(40-43)27-13-8-5-9-14-27)16-18-32(30)42(37(38)47)23-26-11-6-4-7-12-26/h4-9,11-14,16,18,21,25,29,33,36,44H,10,15,17,19-20,22-24H2,1-3H3/t25-,29+,33+,36-,38+/m1/s1
• InChIKey: MIYPNYGZVSSMBW-UZVFFRJSSA-N
• XLogP: 5.91
• TPSA: 102.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	5.91
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 (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23957540) is (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(N3N=C(c4ccccc4)CCC3=O)cc12.

What is the InChIKey of (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is MIYPNYGZVSSMBW-UZVFFRJSSA-N. The full InChI is InChI=1S/C38H43FN4O5Si/c1-25-36(49(2,3)39)33(22-35(46)41-20-10-15-29(41)24-44)48-38(25)30-21-28(43-34(45)19-17-31(40-43)27-13-8-5-9-14-27)16-18-32(30)42(37(38)47)23-26-11-6-4-7-12-26/h4-9,11-14,16,18,21,25,29,33,36,44H,10,15,17,19-20,22-24H2,1-3H3/t25-,29+,33+,36-,38+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 682.87 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23957540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).