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

C32H22FNO5 — CID 92507870

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

(1S,2R,3aS)-7-fluoro-2-(furan-2-yl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 92507870) has the molecular formula C32H22FNO5 and a molecular weight of 519.53 g/mol. Its IUPAC name is (1S,2R,3aS)-7-fluoro-2-(furan-2-yl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2R,3aS)-7-fluoro-2-(furan-2-yl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 92507870
• Molecular Formula: C32H22FNO5
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.15
• IUPAC Name: (1S,2R,3aS)-7-fluoro-2-(furan-2-yl)-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](c3ccco3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1
• InChI: InChI=1S/C32H22FNO5/c1-38-21-7-4-6-19(17-21)29(35)28-27(25-10-5-15-39-25)32(30(36)22-8-2-3-9-23(22)31(32)37)26-14-11-18-16-20(33)12-13-24(18)34(26)28/h2-17,26-28H,1H3/t26-,27-,28-/m0/s1
• InChIKey: RZAKOMBVLCDMMK-KCHLEUMXSA-N
• XLogP: 5.74
• TPSA: 76.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,2R,3aS)-7-fluoro-2-(furan-2-yl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2R,3aS)-7-fluoro-2-(furan-2-yl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 92507870) is (1S,2R,3aS)-7-fluoro-2-(furan-2-yl)-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,2R,3aS)-7-fluoro-2-(furan-2-yl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2R,3aS)-7-fluoro-2-(furan-2-yl)-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](c3ccco3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1.

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

The InChIKey is RZAKOMBVLCDMMK-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H22FNO5/c1-38-21-7-4-6-19(17-21)29(35)28-27(25-10-5-15-39-25)32(30(36)22-8-2-3-9-23(22)31(32)37)26-14-11-18-16-20(33)12-13-24(18)34(26)28/h2-17,26-28H,1H3/t26-,27-,28-/m0/s1.

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

(1S,2R,3aS)-7-fluoro-2-(furan-2-yl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 519.53 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aS)-7-fluoro-2-(furan-2-yl)-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 92507870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).