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

C24H22F2N2O3S — CID 54665395

IUPAC[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21
InChIInChI=1S/C24H22F2N2O3S/c25-17-4-1-15(2-5-17)16-3-10-22-21(13-16)24-20(23(14-29)27-22)11-12-28(24)32(30,31)19-8-6-18(26)7-9-19/h1-10,13,20,23-24,27,29H,11-12,14H2/t20-,23+,24-/m1/s1
InChIKeyGMVOXPKWKWMODR-FGCOXFRFSA-N
MW456.51 g/mol
LogP4.17
Rot. Bonds4

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

[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54665395) has the molecular formula C24H22F2N2O3S and a molecular weight of 456.51 g/mol. Its IUPAC name is [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54665395
Molecular FormulaC24H22F2N2O3S
Molecular Weight456.51 g/mol
Exact Mass456.13
IUPAC Name[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21
InChIInChI=1S/C24H22F2N2O3S/c25-17-4-1-15(2-5-17)16-3-10-22-21(13-16)24-20(23(14-29)27-22)11-12-28(24)32(30,31)19-8-6-18(26)7-9-19/h1-10,13,20,23-24,27,29H,11-12,14H2/t20-,23+,24-/m1/s1
InChIKeyGMVOXPKWKWMODR-FGCOXFRFSA-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,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Related Compounds

[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665396
[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665167
[(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
4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54665632
[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665426
[(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666232
[(3aS,4R,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665415
[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665414
[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664902
[(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666157
[(3aS,4S,9bS)-1-(2-methoxyphenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666156
[(3aS,4S,9bS)-1-(4-methylphenyl)sulfonyl-8-prop-1-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 139032581

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54665395) is [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is O=S(=O)(c1ccc(F)cc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21.
What is the InChIKey of [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is GMVOXPKWKWMODR-FGCOXFRFSA-N. The full InChI is InChI=1S/C24H22F2N2O3S/c25-17-4-1-15(2-5-17)16-3-10-22-21(13-16)24-20(23(14-29)27-22)11-12-28(24)32(30,31)19-8-6-18(26)7-9-19/h1-10,13,20,23-24,27,29H,11-12,14H2/t20-,23+,24-/m1/s1.
What are the key properties of [(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-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,4R,9bR)-8-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54665395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).