[1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate

C31H36FN3O7Si — CID 23983987

About [1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate

[1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23983987) has the molecular formula C31H36FN3O7Si and a molecular weight of 609.73 g/mol. Its IUPAC name is [1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
• PubChem CID: 23983987
• Molecular Formula: C31H36FN3O7Si
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.23
• IUPAC Name: [1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
• SMILES: CC(=O)OC1CC(=O)N1c1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2
• InChI: InChI=1S/C31H36FN3O7Si/c1-17-29(43(3,4)32)25(13-26(38)34-15-20-8-6-5-7-19(20)11-22(34)16-36)42-31(17)23-12-21(9-10-24(23)33-30(31)40)35-27(39)14-28(35)41-18(2)37/h5-10,12,17,22,25,28-29,36H,11,13-16H2,1-4H3,(H,33,40)/t17-,22-,25+,28?,29-,31+/m0/s1
• InChIKey: NDKDAPKMRJJKAF-IBKBNNHBSA-N
• XLogP: 3.38
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

The IUPAC name of [1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (CID 23983987) is [1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.

What is the SMILES notation for [1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

The canonical SMILES for [1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is CC(=O)OC1CC(=O)N1c1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2.

What is the InChIKey of [1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

The InChIKey is NDKDAPKMRJJKAF-IBKBNNHBSA-N. The full InChI is InChI=1S/C31H36FN3O7Si/c1-17-29(43(3,4)32)25(13-26(38)34-15-20-8-6-5-7-19(20)11-22(34)16-36)42-31(17)23-12-21(9-10-24(23)33-30(31)40)35-27(39)14-28(35)41-18(2)37/h5-10,12,17,22,25,28-29,36H,11,13-16H2,1-4H3,(H,33,40)/t17-,22-,25+,28?,29-,31+/m0/s1.

What are the key properties of [1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

[1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 609.73 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(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-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23983987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).