(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C42H50FN7O4Si — CID 23787151

About (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23787151) has the molecular formula C42H50FN7O4Si and a molecular weight of 763.99 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23787151
• Molecular Formula: C42H50FN7O4Si
• Molecular Weight: 763.99 g/mol
• Exact Mass: 763.37
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)ccc21
• InChI: InChI=1S/C42H50FN7O4Si/c1-5-23-48-36-17-16-32(49-28-50(31-14-10-7-11-15-31)41(39(49)52)19-21-44-22-20-41)25-34(36)42(40(48)53)29(2)38(55(3,4)43)37(54-42)18-24-47-26-35(45-46-47)33(27-51)30-12-8-6-9-13-30/h5-17,25-26,29,33,37-38,44,51H,1,18-24,27-28H2,2-4H3/t29-,33?,37+,38-,42+/m1/s1
• InChIKey: PGYSYEUISPJUGS-LZEWKVCCSA-N
• XLogP: 5.73
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.99
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23787151) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)ccc21.

What is the InChIKey of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is PGYSYEUISPJUGS-LZEWKVCCSA-N. The full InChI is InChI=1S/C42H50FN7O4Si/c1-5-23-48-36-17-16-32(49-28-50(31-14-10-7-11-15-31)41(39(49)52)19-21-44-22-20-41)25-34(36)42(40(48)53)29(2)38(55(3,4)43)37(54-42)18-24-47-26-35(45-46-47)33(27-51)30-12-8-6-9-13-30/h5-17,25-26,29,33,37-38,44,51H,1,18-24,27-28H2,2-4H3/t29-,33?,37+,38-,42+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 763.99 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23787151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).