(1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C34H23FN2O6 — CID 46924462

About (1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 46924462) has the molecular formula C34H23FN2O6 and a molecular weight of 574.56 g/mol. Its IUPAC name is (1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 46924462
• Molecular Formula: C34H23FN2O6
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.15
• IUPAC Name: (1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)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](c3cccc([N+](=O)[O-])c3)C3(C(=O)c4ccccc4C3=O)C3C=Cc4cc(F)ccc4N32)c1
• InChI: InChI=1S/C34H23FN2O6/c1-43-24-9-5-7-21(18-24)31(38)30-29(20-6-4-8-23(17-20)37(41)42)34(32(39)25-10-2-3-11-26(25)33(34)40)28-15-12-19-16-22(35)13-14-27(19)36(28)30/h2-18,28-30H,1H3/t28?,29-,30+/m0/s1
• InChIKey: WCRINCQYDGYOFZ-YHCMTOLSSA-N
• XLogP: 6.06
• TPSA: 106.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	6.06
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 46924462) is (1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)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](c3cccc([N+](=O)[O-])c3)C3(C(=O)c4ccccc4C3=O)C3C=Cc4cc(F)ccc4N32)c1.

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

The InChIKey is WCRINCQYDGYOFZ-YHCMTOLSSA-N. The full InChI is InChI=1S/C34H23FN2O6/c1-43-24-9-5-7-21(18-24)31(38)30-29(20-6-4-8-23(17-20)37(41)42)34(32(39)25-10-2-3-11-26(25)33(34)40)28-15-12-19-16-22(35)13-14-27(19)36(28)30/h2-18,28-30H,1H3/t28?,29-,30+/m0/s1.

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

(1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 574.56 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 46924462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).