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

C41H40ClFN6O4Si — CID 23758982

About (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23758982) has the molecular formula C41H40ClFN6O4Si and a molecular weight of 763.35 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23758982
• Molecular Formula: C41H40ClFN6O4Si
• Molecular Weight: 763.35 g/mol
• Exact Mass: 762.26
• IUPAC Name: (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-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(Cc1cccc(-n3ncc4ccccc4c3=O)c1)c1ccc(Cl)cc12
• InChI: InChI=1S/C41H40ClFN6O4Si/c1-26-38(54(2,3)43)37(18-19-47-24-35(45-46-47)33(25-50)28-11-5-4-6-12-28)53-41(26)34-21-30(42)16-17-36(34)48(40(41)52)23-27-10-9-14-31(20-27)49-39(51)32-15-8-7-13-29(32)22-44-49/h4-17,20-22,24,26,33,37-38,50H,18-19,23,25H2,1-3H3/t26-,33?,37+,38-,41+/m0/s1
• InChIKey: JRBHBMHYLAMRGQ-HUINZUFHSA-N
• XLogP: 7.17
• TPSA: 115.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.35
LogP ≤ 5	7.17
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)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23758982) is (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-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(Cc1cccc(-n3ncc4ccccc4c3=O)c1)c1ccc(Cl)cc12.

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

The InChIKey is JRBHBMHYLAMRGQ-HUINZUFHSA-N. The full InChI is InChI=1S/C41H40ClFN6O4Si/c1-26-38(54(2,3)43)37(18-19-47-24-35(45-46-47)33(25-50)28-11-5-4-6-12-28)53-41(26)34-21-30(42)16-17-36(34)48(40(41)52)23-27-10-9-14-31(20-27)49-39(51)32-15-8-7-13-29(32)22-44-49/h4-17,20-22,24,26,33,37-38,50H,18-19,23,25H2,1-3H3/t26-,33?,37+,38-,41+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 763.35 g/mol, XLogP of 7.17, 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)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(1-oxophthalazin-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23758982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).