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

C34H23F2NO4 — CID 2045961

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

(1S,2S,3aR)-7-fluoro-2-(4-fluorophenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 2045961) has the molecular formula C34H23F2NO4 and a molecular weight of 547.56 g/mol. Its IUPAC name is (1S,2S,3aR)-7-fluoro-2-(4-fluorophenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aR)-7-fluoro-2-(4-fluorophenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 2045961
• Molecular Formula: C34H23F2NO4
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.16
• IUPAC Name: (1S,2S,3aR)-7-fluoro-2-(4-fluorophenyl)-1-(3-methoxybenzoyl)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(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4cc(F)ccc4N23)c1
• InChI: InChI=1S/C34H23F2NO4/c1-41-24-6-4-5-21(18-24)31(38)30-29(19-9-12-22(35)13-10-19)34(32(39)25-7-2-3-8-26(25)33(34)40)28-16-11-20-17-23(36)14-15-27(20)37(28)30/h2-18,28-30H,1H3/t28-,29-,30+/m1/s1
• InChIKey: QISJYVJCFSLULK-OCBJUFRSSA-N
• XLogP: 6.29
• 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	547.56
LogP ≤ 5	6.29
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,3aR)-7-fluoro-2-(4-fluorophenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aR)-7-fluoro-2-(4-fluorophenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 2045961) is (1S,2S,3aR)-7-fluoro-2-(4-fluorophenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1S,2S,3aR)-7-fluoro-2-(4-fluorophenyl)-1-(3-methoxybenzoyl)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(F)cc3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4cc(F)ccc4N23)c1.

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

The InChIKey is QISJYVJCFSLULK-OCBJUFRSSA-N. The full InChI is InChI=1S/C34H23F2NO4/c1-41-24-6-4-5-21(18-24)31(38)30-29(19-9-12-22(35)13-10-19)34(32(39)25-7-2-3-8-26(25)33(34)40)28-16-11-20-17-23(36)14-15-27(20)37(28)30/h2-18,28-30H,1H3/t28-,29-,30+/m1/s1.

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

(1S,2S,3aR)-7-fluoro-2-(4-fluorophenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 547.56 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aR)-7-fluoro-2-(4-fluorophenyl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 2045961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).