(1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C27H17ClFNO5 — CID 11946574

About (1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 11946574) has the molecular formula C27H17ClFNO5 and a molecular weight of 489.89 g/mol. Its IUPAC name is (1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 11946574
• Molecular Formula: C27H17ClFNO5
• Molecular Weight: 489.89 g/mol
• Exact Mass: 489.08
• IUPAC Name: (1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3c3ccc(F)cc3)C(=O)c3ccccc3C2=O)cc1Cl
• InChI: InChI=1S/C27H17ClFNO5/c1-13-6-11-16(12-19(13)28)30-25(33)20-21(26(30)34)27(35-22(20)14-7-9-15(29)10-8-14)23(31)17-4-2-3-5-18(17)24(27)32/h2-12,20-22H,1H3/t20-,21+,22+/m1/s1
• InChIKey: BEFCVRBYNDHUKP-FSSWDIPSSA-N
• XLogP: 4.48
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.89
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 11946574) is (1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for (1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3c3ccc(F)cc3)C(=O)c3ccccc3C2=O)cc1Cl.

What is the InChIKey of (1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The InChIKey is BEFCVRBYNDHUKP-FSSWDIPSSA-N. The full InChI is InChI=1S/C27H17ClFNO5/c1-13-6-11-16(12-19(13)28)30-25(33)20-21(26(30)34)27(35-22(20)14-7-9-15(29)10-8-14)23(31)17-4-2-3-5-18(17)24(27)32/h2-12,20-22H,1H3/t20-,21+,22+/m1/s1.

What are the key properties of (1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

(1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 489.89 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 11946574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).