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

C29H22FNO5 — CID 124832944

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

(1S,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 124832944) has the molecular formula C29H22FNO5 and a molecular weight of 483.50 g/mol. Its IUPAC name is (1S,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1S,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 124832944
• Molecular Formula: C29H22FNO5
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.15
• IUPAC Name: (1S,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
• InChI: InChI=1S/C29H22FNO5/c1-15(2)16-9-13-19(14-10-16)31-27(34)22-23(28(31)35)29(36-24(22)17-7-11-18(30)12-8-17)25(32)20-5-3-4-6-21(20)26(29)33/h3-15,22-24H,1-2H3/t22-,23+,24+/m0/s1
• InChIKey: CJBWOCOFPGOMDQ-RBZQAINGSA-N
• XLogP: 4.64
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	4.64
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,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1S,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 124832944) is (1S,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)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,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1S,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1.

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

The InChIKey is CJBWOCOFPGOMDQ-RBZQAINGSA-N. The full InChI is InChI=1S/C29H22FNO5/c1-15(2)16-9-13-19(14-10-16)31-27(34)22-23(28(31)35)29(36-24(22)17-7-11-18(30)12-8-17)25(32)20-5-3-4-6-21(20)26(29)33/h3-15,22-24H,1-2H3/t22-,23+,24+/m0/s1.

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

(1S,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 483.50 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,6aS)-1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 124832944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).