(1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H26FNO4 — CID 2006339

About (1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 2006339) has the molecular formula C35H26FNO4 and a molecular weight of 543.59 g/mol. Its IUPAC name is (1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 2006339
• Molecular Formula: C35H26FNO4
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.18
• IUPAC Name: (1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1
• InChI: InChI=1S/C35H26FNO4/c1-20-10-12-21(13-11-20)30-31(32(38)23-6-5-7-25(19-23)41-2)37-28-16-15-24(36)18-22(28)14-17-29(37)35(30)33(39)26-8-3-4-9-27(26)34(35)40/h3-19,29-31H,1-2H3/t29-,30+,31-/m0/s1
• InChIKey: SWAVYXMKKAEPNS-YPKYBTACSA-N
• XLogP: 6.46
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	6.46
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'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 2006339) is (1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1.

What is the InChIKey of (1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is SWAVYXMKKAEPNS-YPKYBTACSA-N. The full InChI is InChI=1S/C35H26FNO4/c1-20-10-12-21(13-11-20)30-31(32(38)23-6-5-7-25(19-23)41-2)37-28-16-15-24(36)18-22(28)14-17-29(37)35(30)33(39)26-8-3-4-9-27(26)34(35)40/h3-19,29-31H,1-2H3/t29-,30+,31-/m0/s1.

What are the key properties of (1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 543.59 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-methylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 2006339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).