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

C37H30FNO6 — CID 98381621

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

(1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98381621) has the molecular formula C37H30FNO6 and a molecular weight of 603.65 g/mol. Its IUPAC name is (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-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: (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98381621
• Molecular Formula: C37H30FNO6
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.21
• IUPAC Name: (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-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)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC
• InChI: InChI=1S/C37H30FNO6/c1-20-9-11-21(12-10-20)32(40)31-30(26-15-17-28(43-2)34(45-4)33(26)44-3)37(35(41)24-7-5-6-8-25(24)36(37)42)29-18-13-22-19-23(38)14-16-27(22)39(29)31/h5-19,29-31H,1-4H3/t29-,30+,31+/m1/s1
• InChIKey: YCMXOSYZKZBHEB-AYQJTBPPSA-N
• XLogP: 6.48
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	6.48
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 (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-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 (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98381621) is (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-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 (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-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 (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-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)c3ccc(C)cc3)N3c4ccc(F)cc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC.

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

The InChIKey is YCMXOSYZKZBHEB-AYQJTBPPSA-N. The full InChI is InChI=1S/C37H30FNO6/c1-20-9-11-21(12-10-20)32(40)31-30(26-15-17-28(43-2)34(45-4)33(26)44-3)37(35(41)24-7-5-6-8-25(24)36(37)42)29-18-13-22-19-23(38)14-16-27(22)39(29)31/h5-19,29-31H,1-4H3/t29-,30+,31+/m1/s1.

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

(1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-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 603.65 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-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 98381621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).