(1R,2R,3aS)-1-benzoyl-7-fluoro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C36H28FNO6 — CID 100876773

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

(1R,2R,3aS)-1-benzoyl-7-fluoro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100876773) has the molecular formula C36H28FNO6 and a molecular weight of 589.62 g/mol. Its IUPAC name is (1R,2R,3aS)-1-benzoyl-7-fluoro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aS)-1-benzoyl-7-fluoro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100876773
• Molecular Formula: C36H28FNO6
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.19
• IUPAC Name: (1R,2R,3aS)-1-benzoyl-7-fluoro-2-(2,3,4-trimethoxyphenyl)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)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC
• InChI: InChI=1S/C36H28FNO6/c1-42-27-17-15-25(32(43-2)33(27)44-3)29-30(31(39)20-9-5-4-6-10-20)38-26-16-14-22(37)19-21(26)13-18-28(38)36(29)34(40)23-11-7-8-12-24(23)35(36)41/h4-19,28-30H,1-3H3/t28-,29-,30+/m0/s1
• InChIKey: CCNFRGPBMDDGDG-OIFRRMEBSA-N
• XLogP: 6.17
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,3aS)-1-benzoyl-7-fluoro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aS)-1-benzoyl-7-fluoro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100876773) is (1R,2R,3aS)-1-benzoyl-7-fluoro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1R,2R,3aS)-1-benzoyl-7-fluoro-2-(2,3,4-trimethoxyphenyl)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)c3ccccc3)N3c4ccc(F)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC.

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

The InChIKey is CCNFRGPBMDDGDG-OIFRRMEBSA-N. The full InChI is InChI=1S/C36H28FNO6/c1-42-27-17-15-25(32(43-2)33(27)44-3)29-30(31(39)20-9-5-4-6-10-20)38-26-16-14-22(37)19-21(26)13-18-28(38)36(29)34(40)23-11-7-8-12-24(23)35(36)41/h4-19,28-30H,1-3H3/t28-,29-,30+/m0/s1.

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

(1R,2R,3aS)-1-benzoyl-7-fluoro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 589.62 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS)-1-benzoyl-7-fluoro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100876773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).