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

C37H30FNO4 — CID 100823844

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

(1S,2R,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100823844) has the molecular formula C37H30FNO4 and a molecular weight of 571.65 g/mol. Its IUPAC name is (1S,2R,3aS)-7-fluoro-1-(3-methoxybenzoyl)-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: (1S,2R,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100823844
• Molecular Formula: C37H30FNO4
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.22
• IUPAC Name: (1S,2R,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(C(C)C)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1
• InChI: InChI=1S/C37H30FNO4/c1-21(2)22-11-13-23(14-12-22)32-33(34(40)25-7-6-8-27(20-25)43-3)39-30-17-16-26(38)19-24(30)15-18-31(39)37(32)35(41)28-9-4-5-10-29(28)36(37)42/h4-21,31-33H,1-3H3/t31-,32-,33-/m0/s1
• InChIKey: QAWFPNSXOFUKCF-ZDCRTTOTSA-N
• XLogP: 7.27
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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,3aS)-7-fluoro-1-(3-methoxybenzoyl)-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 (1S,2R,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100823844) is (1S,2R,3aS)-7-fluoro-1-(3-methoxybenzoyl)-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 (1S,2R,3aS)-7-fluoro-1-(3-methoxybenzoyl)-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 (1S,2R,3aS)-7-fluoro-1-(3-methoxybenzoyl)-2-(4-propan-2-ylphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc(C(=O)[C@@H]2[C@H](c3ccc(C(C)C)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4cc(F)ccc4N23)c1.

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

The InChIKey is QAWFPNSXOFUKCF-ZDCRTTOTSA-N. The full InChI is InChI=1S/C37H30FNO4/c1-21(2)22-11-13-23(14-12-22)32-33(34(40)25-7-6-8-27(20-25)43-3)39-30-17-16-26(38)19-24(30)15-18-31(39)37(32)35(41)28-9-4-5-10-29(28)36(37)42/h4-21,31-33H,1-3H3/t31-,32-,33-/m0/s1.

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

(1S,2R,3aS)-7-fluoro-1-(3-methoxybenzoyl)-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 571.65 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aS)-7-fluoro-1-(3-methoxybenzoyl)-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 100823844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).