(1R,2R,3aR)-1-(4-chlorobenzoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C34H23ClFNO4 — CID 6590260

About (1R,2R,3aR)-1-(4-chlorobenzoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-1-(4-chlorobenzoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 6590260) has the molecular formula C34H23ClFNO4 and a molecular weight of 564.01 g/mol. Its IUPAC name is (1R,2R,3aR)-1-(4-chlorobenzoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-1-(4-chlorobenzoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 6590260
• Molecular Formula: C34H23ClFNO4
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.13
• IUPAC Name: (1R,2R,3aR)-1-(4-chlorobenzoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc([C@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C34H23ClFNO4/c1-41-24-14-8-19(9-15-24)29-30(31(38)20-6-11-22(35)12-7-20)37-27-16-13-23(36)18-21(27)10-17-28(37)34(29)32(39)25-4-2-3-5-26(25)33(34)40/h2-18,28-30H,1H3/t28-,29+,30-/m1/s1
• InChIKey: KRRHLOMGJVXHKI-DYIKCSJPSA-N
• XLogP: 6.80
• 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	564.01
LogP ≤ 5	6.80
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 (1R,2R,3aR)-1-(4-chlorobenzoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-1-(4-chlorobenzoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 6590260) is (1R,2R,3aR)-1-(4-chlorobenzoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1R,2R,3aR)-1-(4-chlorobenzoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc([C@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1.

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

The InChIKey is KRRHLOMGJVXHKI-DYIKCSJPSA-N. The full InChI is InChI=1S/C34H23ClFNO4/c1-41-24-14-8-19(9-15-24)29-30(31(38)20-6-11-22(35)12-7-20)37-27-16-13-23(36)18-21(27)10-17-28(37)34(29)32(39)25-4-2-3-5-26(25)33(34)40/h2-18,28-30H,1H3/t28-,29+,30-/m1/s1.

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

(1R,2R,3aR)-1-(4-chlorobenzoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 564.01 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-1-(4-chlorobenzoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 6590260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).