[(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate

C35H24FNO5 — CID 127254400

About [(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate

[(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate (PubChem CID 127254400) has the molecular formula C35H24FNO5 and a molecular weight of 557.58 g/mol. Its IUPAC name is [(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate
• PubChem CID: 127254400
• Molecular Formula: C35H24FNO5
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.16
• IUPAC Name: [(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate
• SMILES: CC(=O)Oc1cccc2c1N1C(C=C2)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)c1ccccc1
• InChI: InChI=1S/C35H24FNO5/c1-20(38)42-27-13-7-10-22-16-19-28-35(33(40)25-11-5-6-12-26(25)34(35)41)29(21-14-17-24(36)18-15-21)31(37(28)30(22)27)32(39)23-8-3-2-4-9-23/h2-19,28-29,31H,1H3/t28?,29-,31+/m0/s1
• InChIKey: JOQOPTGQLOFDFJ-CBOMQKSFSA-N
• XLogP: 6.07
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	6.07
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate?

The IUPAC name of [(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate (CID 127254400) is [(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate.

What is the SMILES notation for [(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate?

The canonical SMILES for [(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate is CC(=O)Oc1cccc2c1N1C(C=C2)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)c1ccccc1.

What is the InChIKey of [(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate?

The InChIKey is JOQOPTGQLOFDFJ-CBOMQKSFSA-N. The full InChI is InChI=1S/C35H24FNO5/c1-20(38)42-27-13-7-10-22-16-19-28-35(33(40)25-11-5-6-12-26(25)34(35)41)29(21-14-17-24(36)18-15-21)31(37(28)30(22)27)32(39)23-8-3-2-4-9-23/h2-19,28-29,31H,1H3/t28?,29-,31+/m0/s1.

What are the key properties of [(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate?

[(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate has a molecular weight of 557.58 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-1-benzoyl-2-(4-fluorophenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-9-yl] acetate is sourced from PubChem (CID 127254400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).