(1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone

C28H29F8N2O3PS — CID 145184172

About (1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone

(1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone (PubChem CID 145184172) has the molecular formula C28H29F8N2O3PS and a molecular weight of 656.58 g/mol. Its IUPAC name is (1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone.

Molecular Properties

• Compound Name: (1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone
• PubChem CID: 145184172
• Molecular Formula: C28H29F8N2O3PS
• Molecular Weight: 656.58 g/mol
• Exact Mass: 656.15
• IUPAC Name: (1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone
• SMILES: CN1CC2N(C(=O)C3(F)CCCCC3)CCC2(S(=O)(=O)c2ccc(P)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
• InChI: InChI=1S/C28H29F8N2O3PS/c1-37-16-22-25(43(40,41)19-8-6-18(42)7-9-19,13-14-38(22)23(39)24(29)11-3-2-4-12-24)20-10-5-17(15-21(20)37)26(30,27(31,32)33)28(34,35)36/h5-10,15,22H,2-4,11-14,16,42H2,1H3
• InChIKey: HWXADCDFZSINPS-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.58
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone?

The IUPAC name of (1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone (CID 145184172) is (1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone.

What is the SMILES notation for (1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone?

The canonical SMILES for (1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone is CN1CC2N(C(=O)C3(F)CCCCC3)CCC2(S(=O)(=O)c2ccc(P)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21.

What is the InChIKey of (1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone?

The InChIKey is HWXADCDFZSINPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F8N2O3PS/c1-37-16-22-25(43(40,41)19-8-6-18(42)7-9-19,13-14-38(22)23(39)24(29)11-3-2-4-12-24)20-10-5-17(15-21(20)37)26(30,27(31,32)33)28(34,35)36/h5-10,15,22H,2-4,11-14,16,42H2,1H3.

What are the key properties of (1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone?

(1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone has a molecular weight of 656.58 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone is sourced from PubChem (CID 145184172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).