[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C24H22F2N2O3S — CID 54666028

IUPAC[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESO=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21
InChIInChI=1S/C24H22F2N2O3S/c25-17-8-5-15(6-9-17)16-7-10-21-19(13-16)24-18(22(14-29)27-21)11-12-28(24)32(30,31)23-4-2-1-3-20(23)26/h1-10,13,18,22,24,27,29H,11-12,14H2/t18-,22-,24-/m1/s1
InChIKeyWGFSSUBSELEMFC-IHLLOCCUSA-N
MW456.51 g/mol
LogP4.17
Rot. Bonds4

About [(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54666028) has the molecular formula C24H22F2N2O3S and a molecular weight of 456.51 g/mol. Its IUPAC name is [(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54666028
Molecular FormulaC24H22F2N2O3S
Molecular Weight456.51 g/mol
Exact Mass456.13
IUPAC Name[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESO=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21
InChIInChI=1S/C24H22F2N2O3S/c25-17-8-5-15(6-9-17)16-7-10-21-19(13-16)24-18(22(14-29)27-21)11-12-28(24)32(30,31)23-4-2-1-3-20(23)26/h1-10,13,18,22,24,27,29H,11-12,14H2/t18-,22-,24-/m1/s1
InChIKeyWGFSSUBSELEMFC-IHLLOCCUSA-N
XLogP4.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54666028) is [(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21.
What is the InChIKey of [(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is WGFSSUBSELEMFC-IHLLOCCUSA-N. The full InChI is InChI=1S/C24H22F2N2O3S/c25-17-8-5-15(6-9-17)16-7-10-21-19(13-16)24-18(22(14-29)27-21)11-12-28(24)32(30,31)23-4-2-1-3-20(23)26/h1-10,13,18,22,24,27,29H,11-12,14H2/t18-,22-,24-/m1/s1.
What are the key properties of [(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 456.51 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54666028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).