4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide

C27H21FN4O5 — CID 6354263

About 4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide

4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide (PubChem CID 6354263) has the molecular formula C27H21FN4O5 and a molecular weight of 500.49 g/mol. Its IUPAC name is 4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide
• PubChem CID: 6354263
• Molecular Formula: C27H21FN4O5
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.15
• IUPAC Name: 4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide
• SMILES: NC(=O)c1ccc(N2C(=O)[C@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C27H21FN4O5/c28-15-5-10-19-18(12-15)27(26(37)30-19)22-21(20(31-27)11-13-1-8-17(33)9-2-13)24(35)32(25(22)36)16-6-3-14(4-7-16)23(29)34/h1-10,12,20-22,31,33H,11H2,(H2,29,34)(H,30,37)/t20-,21-,22-,27-/m0/s1
• InChIKey: JZNCEZGBNNZBDQ-LFYAFONDSA-N
• XLogP: 1.80
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide?

The IUPAC name of 4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide (CID 6354263) is 4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide.

What is the SMILES notation for 4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide?

The canonical SMILES for 4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide is NC(=O)c1ccc(N2C(=O)[C@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1.

What is the InChIKey of 4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide?

The InChIKey is JZNCEZGBNNZBDQ-LFYAFONDSA-N. The full InChI is InChI=1S/C27H21FN4O5/c28-15-5-10-19-18(12-15)27(26(37)30-19)22-21(20(31-27)11-13-1-8-17(33)9-2-13)24(35)32(25(22)36)16-6-3-14(4-7-16)23(29)34/h1-10,12,20-22,31,33H,11H2,(H2,29,34)(H,30,37)/t20-,21-,22-,27-/m0/s1.

What are the key properties of 4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide?

4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide has a molecular weight of 500.49 g/mol, XLogP of 1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide is sourced from PubChem (CID 6354263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).