5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one

C26H24F8N3O4PS — CID 145183814

About 5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one

5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one (PubChem CID 145183814) has the molecular formula C26H24F8N3O4PS and a molecular weight of 657.52 g/mol. Its IUPAC name is 5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one
• PubChem CID: 145183814
• Molecular Formula: C26H24F8N3O4PS
• Molecular Weight: 657.52 g/mol
• Exact Mass: 657.11
• IUPAC Name: 5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one
• SMILES: CN1CC2N(C(=O)C3CC(P)C(=O)N3)CCC2(S(=O)(=O)c2cccc(F)c2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
• InChI: InChI=1S/C26H24F8N3O4PS/c1-36-12-20-23(43(40,41)15-4-2-3-14(27)10-15,7-8-37(20)22(39)17-11-19(42)21(38)35-17)16-6-5-13(9-18(16)36)24(28,25(29,30)31)26(32,33)34/h2-6,9-10,17,19-20H,7-8,11-12,42H2,1H3,(H,35,38)
• InChIKey: AWIRGBSZVMPMOD-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.52
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one?

The IUPAC name of 5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one (CID 145183814) is 5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one.

What is the SMILES notation for 5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one?

The canonical SMILES for 5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one is CN1CC2N(C(=O)C3CC(P)C(=O)N3)CCC2(S(=O)(=O)c2cccc(F)c2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21.

What is the InChIKey of 5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one?

The InChIKey is AWIRGBSZVMPMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F8N3O4PS/c1-36-12-20-23(43(40,41)15-4-2-3-14(27)10-15,7-8-37(20)22(39)17-11-19(42)21(38)35-17)16-6-5-13(9-18(16)36)24(28,25(29,30)31)26(32,33)34/h2-6,9-10,17,19-20H,7-8,11-12,42H2,1H3,(H,35,38).

What are the key properties of 5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one?

5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one has a molecular weight of 657.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-3-phosphanylpyrrolidin-2-one is sourced from PubChem (CID 145183814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).