(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one

C38H40FN5O5Si — CID 23815617

About (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[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]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23815617) has the molecular formula C38H40FN5O5Si and a molecular weight of 693.85 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]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[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]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23815617
• Molecular Formula: C38H40FN5O5Si
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.28
• IUPAC Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1cccn(-c2ccc3c(c2)[C@@]2(O[C@H](CCn4cc(C(CO)c5ccccc5)nn4)[C@@H]([Si](C)(C)F)[C@@H]2C)C(=O)N3c2ccccc2)c1=O
• InChI: InChI=1S/C38H40FN5O5Si/c1-25-35(50(3,4)39)33(19-21-42-23-31(40-41-42)29(24-45)26-12-7-5-8-13-26)49-38(25)30-22-28(43-20-11-16-34(48-2)36(43)46)17-18-32(30)44(37(38)47)27-14-9-6-10-15-27/h5-18,20,22-23,25,29,33,35,45H,19,21,24H2,1-4H3/t25-,29?,33+,35-,38+/m0/s1
• InChIKey: IQLLOPLTQASDJR-BLVQURCRSA-N
• XLogP: 6.11
• TPSA: 111.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[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]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one (CID 23815617) is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[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]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[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]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one is COc1cccn(-c2ccc3c(c2)[C@@]2(O[C@H](CCn4cc(C(CO)c5ccccc5)nn4)[C@@H]([Si](C)(C)F)[C@@H]2C)C(=O)N3c2ccccc2)c1=O.

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]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is IQLLOPLTQASDJR-BLVQURCRSA-N. The full InChI is InChI=1S/C38H40FN5O5Si/c1-25-35(50(3,4)39)33(19-21-42-23-31(40-41-42)29(24-45)26-12-7-5-8-13-26)49-38(25)30-22-28(43-20-11-16-34(48-2)36(43)46)17-18-32(30)44(37(38)47)27-14-9-6-10-15-27/h5-18,20,22-23,25,29,33,35,45H,19,21,24H2,1-4H3/t25-,29?,33+,35-,38+/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]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[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]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 693.85 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23815617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).