(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one

C36H40FN3O5Si — CID 23787266

About (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23787266) has the molecular formula C36H40FN3O5Si and a molecular weight of 641.82 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23787266
• Molecular Formula: C36H40FN3O5Si
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.27
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(c1ccccc1)c1ccc(N3CCCC3=O)cc12
• InChI: InChI=1S/C36H40FN3O5Si/c1-23-34(46(2,3)37)31(20-33(43)39-21-25-11-8-7-10-24(25)18-28(39)22-41)45-36(23)29-19-27(38-17-9-14-32(38)42)15-16-30(29)40(35(36)44)26-12-5-4-6-13-26/h4-8,10-13,15-16,19,23,28,31,34,41H,9,14,17-18,20-22H2,1-3H3/t23-,28+,31+,34-,36+/m1/s1
• InChIKey: OYWAHQGYDPCYMO-UEYLVZJNSA-N
• XLogP: 5.60
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one (CID 23787266) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(c1ccccc1)c1ccc(N3CCCC3=O)cc12.

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

The InChIKey is OYWAHQGYDPCYMO-UEYLVZJNSA-N. The full InChI is InChI=1S/C36H40FN3O5Si/c1-23-34(46(2,3)37)31(20-33(43)39-21-25-11-8-7-10-24(25)18-28(39)22-41)45-36(23)29-19-27(38-17-9-14-32(38)42)15-16-30(29)40(35(36)44)26-12-5-4-6-13-26/h4-8,10-13,15-16,19,23,28,31,34,41H,9,14,17-18,20-22H2,1-3H3/t23-,28+,31+,34-,36+/m1/s1.

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

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 641.82 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23787266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).