(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C39H43FN4O5Si — CID 23984000

About (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23984000) has the molecular formula C39H43FN4O5Si and a molecular weight of 694.88 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23984000
• Molecular Formula: C39H43FN4O5Si
• Molecular Weight: 694.88 g/mol
• Exact Mass: 694.30
• IUPAC Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(N3N=C(c4ccccc4)CCC3=O)ccc21
• InChI: InChI=1S/C39H43FN4O5Si/c1-5-19-42-33-17-15-29(44-35(46)18-16-32(41-44)26-11-7-6-8-12-26)21-31(33)39(38(42)48)25(2)37(50(3,4)40)34(49-39)22-36(47)43-23-28-14-10-9-13-27(28)20-30(43)24-45/h5-15,17,21,25,30,34,37,45H,1,16,18-20,22-24H2,2-4H3/t25-,30-,34+,37-,39+/m0/s1
• InChIKey: UBFJTQZLFCTALC-JFNFQLAJSA-N
• XLogP: 5.86
• TPSA: 102.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.88
LogP ≤ 5	5.86
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 (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23984000) is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(N3N=C(c4ccccc4)CCC3=O)ccc21.

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

The InChIKey is UBFJTQZLFCTALC-JFNFQLAJSA-N. The full InChI is InChI=1S/C39H43FN4O5Si/c1-5-19-42-33-17-15-29(44-35(46)18-16-32(41-44)26-11-7-6-8-12-26)21-31(33)39(38(42)48)25(2)37(50(3,4)40)34(49-39)22-36(47)43-23-28-14-10-9-13-27(28)20-30(43)24-45/h5-15,17,21,25,30,34,37,45H,1,16,18-20,22-24H2,2-4H3/t25-,30-,34+,37-,39+/m0/s1.

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

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 694.88 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23984000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).