(1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C27H17ClFNO5 — CID 1151200

About (1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 1151200) has the molecular formula C27H17ClFNO5 and a molecular weight of 489.89 g/mol. Its IUPAC name is (1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 1151200
• Molecular Formula: C27H17ClFNO5
• Molecular Weight: 489.89 g/mol
• Exact Mass: 489.08
• IUPAC Name: (1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: O=C1[C@@H]2[C@@H](c3ccccc3F)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C27H17ClFNO5/c28-15-11-9-14(10-12-15)13-30-25(33)20-21(26(30)34)27(35-22(20)18-7-3-4-8-19(18)29)23(31)16-5-1-2-6-17(16)24(27)32/h1-12,20-22H,13H2/t20-,21-,22+/m0/s1
• InChIKey: IOPYRMOSEZCPQF-FDFHNCONSA-N
• XLogP: 4.17
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.89
LogP ≤ 5	4.17
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 (1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 1151200) is (1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-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 (1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1[C@@H]2[C@@H](c3ccccc3F)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1Cc1ccc(Cl)cc1.

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

The InChIKey is IOPYRMOSEZCPQF-FDFHNCONSA-N. The full InChI is InChI=1S/C27H17ClFNO5/c28-15-11-9-14(10-12-15)13-30-25(33)20-21(26(30)34)27(35-22(20)18-7-3-4-8-19(18)29)23(31)16-5-1-2-6-17(16)24(27)32/h1-12,20-22H,13H2/t20-,21-,22+/m0/s1.

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

(1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-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 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,6aS)-5-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 1151200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).