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

C37H41BrFN3O5Si — CID 23759067

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

(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23759067) has the molecular formula C37H41BrFN3O5Si and a molecular weight of 734.74 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23759067
• Molecular Formula: C37H41BrFN3O5Si
• Molecular Weight: 734.74 g/mol
• Exact Mass: 733.20
• IUPAC Name: (3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-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(N3CCCC3=O)cc1)c1ccc(Br)cc12
• InChI: InChI=1S/C37H41BrFN3O5Si/c1-23-35(48(2,3)39)32(19-34(45)41-21-26-8-5-4-7-25(26)17-29(41)22-43)47-37(23)30-18-27(38)12-15-31(30)42(36(37)46)20-24-10-13-28(14-11-24)40-16-6-9-33(40)44/h4-5,7-8,10-15,18,23,29,32,35,43H,6,9,16-17,19-22H2,1-3H3/t23-,29-,32+,35-,37+/m0/s1
• InChIKey: SMCQNZACEMVTLR-NBDAFDIGSA-N
• XLogP: 6.23
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.74
LogP ≤ 5	6.23
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-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23759067) is (3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-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-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-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(N3CCCC3=O)cc1)c1ccc(Br)cc12.

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

The InChIKey is SMCQNZACEMVTLR-NBDAFDIGSA-N. The full InChI is InChI=1S/C37H41BrFN3O5Si/c1-23-35(48(2,3)39)32(19-34(45)41-21-26-8-5-4-7-25(26)17-29(41)22-43)47-37(23)30-18-27(38)12-15-31(30)42(36(37)46)20-24-10-13-28(14-11-24)40-16-6-9-33(40)44/h4-5,7-8,10-15,18,23,29,32,35,43H,6,9,16-17,19-22H2,1-3H3/t23-,29-,32+,35-,37+/m0/s1.

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

(3R,3'R,4'S,5'R)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 734.74 g/mol, XLogP of 6.23, 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-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23759067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).