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

C29H33FN6O4Si — CID 23984170

About (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23984170) has the molecular formula C29H33FN6O4Si and a molecular weight of 576.71 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[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-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23984170
• Molecular Formula: C29H33FN6O4Si
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.23
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(C)c1ccc(-n3ncc4ccccc4c3=O)cc12
• InChI: InChI=1S/C29H33FN6O4Si/c1-18-26(41(3,4)30)25(11-13-35-17-20(12-14-37)32-33-35)40-29(18)23-15-21(9-10-24(23)34(2)28(29)39)36-27(38)22-8-6-5-7-19(22)16-31-36/h5-10,15-18,25-26,37H,11-14H2,1-4H3/t18-,25+,26-,29+/m1/s1
• InChIKey: IBMUZBPFPFWDKH-OYZQDGOESA-N
• XLogP: 3.35
• TPSA: 115.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	3.35
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 (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[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-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23984170) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[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-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[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-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(C)c1ccc(-n3ncc4ccccc4c3=O)cc12.

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

The InChIKey is IBMUZBPFPFWDKH-OYZQDGOESA-N. The full InChI is InChI=1S/C29H33FN6O4Si/c1-18-26(41(3,4)30)25(11-13-35-17-20(12-14-37)32-33-35)40-29(18)23-15-21(9-10-24(23)34(2)28(29)39)36-27(38)22-8-6-5-7-19(22)16-31-36/h5-10,15-18,25-26,37H,11-14H2,1-4H3/t18-,25+,26-,29+/m1/s1.

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

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 576.71 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 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-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-5-(1-oxophthalazin-2-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23984170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).