(1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C36H28FNO5 — CID 98382507

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

(1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98382507) has the molecular formula C36H28FNO5 and a molecular weight of 573.62 g/mol. Its IUPAC name is (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98382507
• Molecular Formula: C36H28FNO5
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.20
• IUPAC Name: (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1OC
• InChI: InChI=1S/C36H28FNO5/c1-20-11-13-21(14-12-20)32(39)31-30(26-9-6-10-28(42-2)33(26)43-3)36(34(40)24-7-4-5-8-25(24)35(36)41)29-18-15-22-19-23(37)16-17-27(22)38(29)31/h4-19,29-31H,1-3H3/t29-,30-,31+/m1/s1
• InChIKey: FVETZJSMPUVHLC-OLUZHXLYSA-N
• XLogP: 6.47
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	6.47
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'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98382507) is (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1OC.

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

The InChIKey is FVETZJSMPUVHLC-OLUZHXLYSA-N. The full InChI is InChI=1S/C36H28FNO5/c1-20-11-13-21(14-12-20)32(39)31-30(26-9-6-10-28(42-2)33(26)43-3)36(34(40)24-7-4-5-8-25(24)35(36)41)29-18-15-22-19-23(37)16-17-27(22)38(29)31/h4-19,29-31H,1-3H3/t29-,30-,31+/m1/s1.

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

(1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 573.62 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aR)-2-(2,3-dimethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98382507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).