(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C41H49FN8O5Si — CID 23900881

About (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23900881) has the molecular formula C41H49FN8O5Si and a molecular weight of 780.98 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23900881
• Molecular Formula: C41H49FN8O5Si
• Molecular Weight: 780.98 g/mol
• Exact Mass: 780.36
• IUPAC Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1ccc(N3CCNCC3=O)cc1)c1ccc(N3CCNCC3=O)cc12
• InChI: InChI=1S/C41H49FN8O5Si/c1-27-39(56(2,3)42)36(15-18-47-25-34(45-46-47)32(26-51)29-7-5-4-6-8-29)55-41(27)33-21-31(49-20-17-44-23-38(49)53)13-14-35(33)50(40(41)54)24-28-9-11-30(12-10-28)48-19-16-43-22-37(48)52/h4-14,21,25,27,32,36,39,43-44,51H,15-20,22-24,26H2,1-3H3/t27-,32?,36+,39-,41+/m0/s1
• InChIKey: CZNQCKPUTTVMLH-HUWSCDAZSA-N
• XLogP: 3.69
• TPSA: 145.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.98
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23900881) is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1ccc(N3CCNCC3=O)cc1)c1ccc(N3CCNCC3=O)cc12.

What is the InChIKey of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is CZNQCKPUTTVMLH-HUWSCDAZSA-N. The full InChI is InChI=1S/C41H49FN8O5Si/c1-27-39(56(2,3)42)36(15-18-47-25-34(45-46-47)32(26-51)29-7-5-4-6-8-29)55-41(27)33-21-31(49-20-17-44-23-38(49)53)13-14-35(33)50(40(41)54)24-28-9-11-30(12-10-28)48-19-16-43-22-37(48)52/h4-14,21,25,27,32,36,39,43-44,51H,15-20,22-24,26H2,1-3H3/t27-,32?,36+,39-,41+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 780.98 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23900881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).