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

C24H23FN2O3S — CID 54666232

IUPAC[(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-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(-c4ccccc4)cc3[C@@H]21
InChIInChI=1S/C24H23FN2O3S/c25-20-8-4-5-9-23(20)31(29,30)27-13-12-18-22(15-28)26-21-11-10-17(14-19(21)24(18)27)16-6-2-1-3-7-16/h1-11,14,18,22,24,26,28H,12-13,15H2/t18-,22+,24-/m1/s1
InChIKeyOJNVVVREYXOLJU-RVSNTGDXSA-N
MW438.52 g/mol
LogP4.03
Rot. Bonds4

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

[(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54666232) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is [(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54666232
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name[(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-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(-c4ccccc4)cc3[C@@H]21
InChIInChI=1S/C24H23FN2O3S/c25-20-8-4-5-9-23(20)31(29,30)27-13-12-18-22(15-28)26-21-11-10-17(14-19(21)24(18)27)16-6-2-1-3-7-16/h1-11,14,18,22,24,26,28H,12-13,15H2/t18-,22+,24-/m1/s1
InChIKeyOJNVVVREYXOLJU-RVSNTGDXSA-N
XLogP4.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-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-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666028
[(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
[(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,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
4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666070
[(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664825
[(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
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,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,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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(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) is [(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-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(-c4ccccc4)cc3[C@@H]21.
What is the InChIKey of [(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is OJNVVVREYXOLJU-RVSNTGDXSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c25-20-8-4-5-9-23(20)31(29,30)27-13-12-18-22(15-28)26-21-11-10-17(14-19(21)24(18)27)16-6-2-1-3-7-16/h1-11,14,18,22,24,26,28H,12-13,15H2/t18-,22+,24-/m1/s1.
What are the key properties of [(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 438.52 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54666232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).