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

C36H39ClFN3O5Si — CID 23788032

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

(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23788032) has the molecular formula C36H39ClFN3O5Si and a molecular weight of 676.26 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23788032
• Molecular Formula: C36H39ClFN3O5Si
• Molecular Weight: 676.26 g/mol
• Exact Mass: 675.23
• IUPAC Name: (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[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(Cc1ccc(N3CCC3=O)cc1)c1ccc(Cl)cc12
• InChI: InChI=1S/C36H39ClFN3O5Si/c1-22-34(47(2,3)38)31(18-33(44)40-20-25-7-5-4-6-24(25)16-28(40)21-42)46-36(22)29-17-26(37)10-13-30(29)41(35(36)45)19-23-8-11-27(12-9-23)39-15-14-32(39)43/h4-13,17,22,28,31,34,42H,14-16,18-21H2,1-3H3/t22-,28-,31+,34-,36+/m0/s1
• InChIKey: VSHKPDGNYBTSHT-NMSKCYMPSA-N
• XLogP: 5.73
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.26
LogP ≤ 5	5.73
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 (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23788032) is (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[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(Cc1ccc(N3CCC3=O)cc1)c1ccc(Cl)cc12.

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

The InChIKey is VSHKPDGNYBTSHT-NMSKCYMPSA-N. The full InChI is InChI=1S/C36H39ClFN3O5Si/c1-22-34(47(2,3)38)31(18-33(44)40-20-25-7-5-4-6-24(25)16-28(40)21-42)46-36(22)29-17-26(37)10-13-30(29)41(35(36)45)19-23-8-11-27(12-9-23)39-15-14-32(39)43/h4-13,17,22,28,31,34,42H,14-16,18-21H2,1-3H3/t22-,28-,31+,34-,36+/m0/s1.

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

(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 676.26 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23788032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).