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

C34H23FN2O5 — CID 98455316

About (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-2-(4-nitrophenyl)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-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98455316) has the molecular formula C34H23FN2O5 and a molecular weight of 558.57 g/mol. Its IUPAC name is (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-2-(4-nitrophenyl)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-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98455316
• Molecular Formula: C34H23FN2O5
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.16
• IUPAC Name: (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4cc(F)ccc4N23)cc1
• InChI: InChI=1S/C34H23FN2O5/c1-19-6-8-21(9-7-19)31(38)30-29(20-10-14-24(15-11-20)37(41)42)34(32(39)25-4-2-3-5-26(25)33(34)40)28-17-12-22-18-23(35)13-16-27(22)36(28)30/h2-18,28-30H,1H3/t28-,29+,30+/m1/s1
• InChIKey: UUPMHDPPIYRJFR-NGDRWEMDSA-N
• XLogP: 6.36
• TPSA: 97.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	6.36
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'}, {'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 (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-2-(4-nitrophenyl)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-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98455316) is (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-2-(4-nitrophenyl)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-(4-nitrophenyl)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-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4cc(F)ccc4N23)cc1.

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

The InChIKey is UUPMHDPPIYRJFR-NGDRWEMDSA-N. The full InChI is InChI=1S/C34H23FN2O5/c1-19-6-8-21(9-7-19)31(38)30-29(20-10-14-24(15-11-20)37(41)42)34(32(39)25-4-2-3-5-26(25)33(34)40)28-17-12-22-18-23(35)13-16-27(22)36(28)30/h2-18,28-30H,1H3/t28-,29+,30+/m1/s1.

What are the key properties of (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-2-(4-nitrophenyl)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-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 558.57 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR)-7-fluoro-1-(4-methylbenzoyl)-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98455316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).