(1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C30H25FN2O3 — CID 92507851

About (1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 92507851) has the molecular formula C30H25FN2O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is (1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 92507851
• Molecular Formula: C30H25FN2O3
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.18
• IUPAC Name: (1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12
• InChI: InChI=1S/C30H25FN2O3/c1-29(2,3)28(36)25-24(18-7-6-14-32-16-18)30(26(34)20-8-4-5-9-21(20)27(30)35)23-13-10-17-15-19(31)11-12-22(17)33(23)25/h4-16,23-25H,1-3H3/t23-,24+,25-/m0/s1
• InChIKey: DVWSSKABWQUDNR-GVAUOCQISA-N
• XLogP: 5.27
• TPSA: 67.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	5.27
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,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 92507851) is (1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-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 (1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12.

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

The InChIKey is DVWSSKABWQUDNR-GVAUOCQISA-N. The full InChI is InChI=1S/C30H25FN2O3/c1-29(2,3)28(36)25-24(18-7-6-14-32-16-18)30(26(34)20-8-4-5-9-21(20)27(30)35)23-13-10-17-15-19(31)11-12-22(17)33(23)25/h4-16,23-25H,1-3H3/t23-,24+,25-/m0/s1.

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

(1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 480.54 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-1-(2,2-dimethylpropanoyl)-7-fluoro-2-pyridin-3-ylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 92507851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).