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

C27H33FN4O6Si — CID 23845223

About (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-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-hydroxyethyl)-3'-methyl-5-nitro-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23845223) has the molecular formula C27H33FN4O6Si and a molecular weight of 556.67 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-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-hydroxyethyl)-3'-methyl-5-nitro-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23845223
• Molecular Formula: C27H33FN4O6Si
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.22
• IUPAC Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-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](CCO)O[C@]12C(=O)N(Cc1ccc(N3CCNCC3=O)cc1)c1ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C27H33FN4O6Si/c1-17-25(39(2,3)28)23(10-13-33)38-27(17)21-14-20(32(36)37)8-9-22(21)31(26(27)35)16-18-4-6-19(7-5-18)30-12-11-29-15-24(30)34/h4-9,14,17,23,25,29,33H,10-13,15-16H2,1-3H3/t17-,23+,25-,27+/m0/s1
• InChIKey: VBAKSGZEYBQFMM-IBWCPSPISA-N
• XLogP: 3.24
• TPSA: 125.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-hydroxyethyl)-3'-methyl-5-nitro-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-hydroxyethyl)-3'-methyl-5-nitro-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23845223) is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-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-hydroxyethyl)-3'-methyl-5-nitro-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-hydroxyethyl)-3'-methyl-5-nitro-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](CCO)O[C@]12C(=O)N(Cc1ccc(N3CCNCC3=O)cc1)c1ccc([N+](=O)[O-])cc12.

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

The InChIKey is VBAKSGZEYBQFMM-IBWCPSPISA-N. The full InChI is InChI=1S/C27H33FN4O6Si/c1-17-25(39(2,3)28)23(10-13-33)38-27(17)21-14-20(32(36)37)8-9-22(21)31(26(27)35)16-18-4-6-19(7-5-18)30-12-11-29-15-24(30)34/h4-9,14,17,23,25,29,33H,10-13,15-16H2,1-3H3/t17-,23+,25-,27+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-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-hydroxyethyl)-3'-methyl-5-nitro-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 556.67 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-hydroxyethyl)-3'-methyl-5-nitro-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23845223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).