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

C33H23FN2O4 — CID 98185378

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

(1R,2R,3aR)-7-fluoro-1-(3-methoxybenzoyl)-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98185378) has the molecular formula C33H23FN2O4 and a molecular weight of 530.56 g/mol. Its IUPAC name is (1R,2R,3aR)-7-fluoro-1-(3-methoxybenzoyl)-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-7-fluoro-1-(3-methoxybenzoyl)-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98185378
• Molecular Formula: C33H23FN2O4
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.16
• IUPAC Name: (1R,2R,3aR)-7-fluoro-1-(3-methoxybenzoyl)-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc(C(=O)[C@H]2[C@H](c3cccnc3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4cc(F)ccc4N23)c1
• InChI: InChI=1S/C33H23FN2O4/c1-40-23-8-4-6-20(17-23)30(37)29-28(21-7-5-15-35-18-21)33(31(38)24-9-2-3-10-25(24)32(33)39)27-14-11-19-16-22(34)12-13-26(19)36(27)29/h2-18,27-29H,1H3/t27-,28+,29-/m1/s1
• InChIKey: YFUVQTWGQLWTQN-SSBOKUKZSA-N
• XLogP: 5.55
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	5.55
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 (1R,2R,3aR)-7-fluoro-1-(3-methoxybenzoyl)-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-7-fluoro-1-(3-methoxybenzoyl)-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98185378) is (1R,2R,3aR)-7-fluoro-1-(3-methoxybenzoyl)-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1R,2R,3aR)-7-fluoro-1-(3-methoxybenzoyl)-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc(C(=O)[C@H]2[C@H](c3cccnc3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4cc(F)ccc4N23)c1.

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

The InChIKey is YFUVQTWGQLWTQN-SSBOKUKZSA-N. The full InChI is InChI=1S/C33H23FN2O4/c1-40-23-8-4-6-20(17-23)30(37)29-28(21-7-5-15-35-18-21)33(31(38)24-9-2-3-10-25(24)32(33)39)27-14-11-19-16-22(34)12-13-26(19)36(27)29/h2-18,27-29H,1H3/t27-,28+,29-/m1/s1.

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

(1R,2R,3aR)-7-fluoro-1-(3-methoxybenzoyl)-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 530.56 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-7-fluoro-1-(3-methoxybenzoyl)-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98185378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).