(1R,2S,3aR)-1-benzoyl-7-fluoro-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C36H28FNO3 — CID 98195297

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

(1R,2S,3aR)-1-benzoyl-7-fluoro-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98195297) has the molecular formula C36H28FNO3 and a molecular weight of 541.62 g/mol. Its IUPAC name is (1R,2S,3aR)-1-benzoyl-7-fluoro-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2S,3aR)-1-benzoyl-7-fluoro-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98195297
• Molecular Formula: C36H28FNO3
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.21
• IUPAC Name: (1R,2S,3aR)-1-benzoyl-7-fluoro-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CC(C)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C36H28FNO3/c1-21(2)22-12-14-23(15-13-22)31-32(33(39)24-8-4-3-5-9-24)38-29-18-17-26(37)20-25(29)16-19-30(38)36(31)34(40)27-10-6-7-11-28(27)35(36)41/h3-21,30-32H,1-2H3/t30-,31-,32-/m1/s1
• InChIKey: BHEZKUWTSSDWSK-XWHIBYANSA-N
• XLogP: 7.27
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	7.27
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,3aR)-1-benzoyl-7-fluoro-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2S,3aR)-1-benzoyl-7-fluoro-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98195297) is (1R,2S,3aR)-1-benzoyl-7-fluoro-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1R,2S,3aR)-1-benzoyl-7-fluoro-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(C)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1.

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

The InChIKey is BHEZKUWTSSDWSK-XWHIBYANSA-N. The full InChI is InChI=1S/C36H28FNO3/c1-21(2)22-12-14-23(15-13-22)31-32(33(39)24-8-4-3-5-9-24)38-29-18-17-26(37)20-25(29)16-19-30(38)36(31)34(40)27-10-6-7-11-28(27)35(36)41/h3-21,30-32H,1-2H3/t30-,31-,32-/m1/s1.

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

(1R,2S,3aR)-1-benzoyl-7-fluoro-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 541.62 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aR)-1-benzoyl-7-fluoro-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98195297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).