(1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C29H22FNO3 — CID 6589303

About (1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 6589303) has the molecular formula C29H22FNO3 and a molecular weight of 451.50 g/mol. Its IUPAC name is (1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 6589303
• Molecular Formula: C29H22FNO3
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.16
• IUPAC Name: (1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccc(C)cc3N21
• InChI: InChI=1S/C29H22FNO3/c1-16-7-8-18-11-14-24-29(27(33)21-5-3-4-6-22(21)28(29)34)25(19-9-12-20(30)13-10-19)26(17(2)32)31(24)23(18)15-16/h3-15,24-26H,1-2H3/t24-,25+,26-/m0/s1
• InChIKey: OZKHCTXAQCTIFS-NXCFDTQHSA-N
• XLogP: 5.16
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 6589303) is (1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccc(C)cc3N21.

What is the InChIKey of (1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is OZKHCTXAQCTIFS-NXCFDTQHSA-N. The full InChI is InChI=1S/C29H22FNO3/c1-16-7-8-18-11-14-24-29(27(33)21-5-3-4-6-22(21)28(29)34)25(19-9-12-20(30)13-10-19)26(17(2)32)31(24)23(18)15-16/h3-15,24-26H,1-2H3/t24-,25+,26-/m0/s1.

What are the key properties of (1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 451.50 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aS)-1-acetyl-2-(4-fluorophenyl)-8-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 6589303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).