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

C24H27FN2O3S — CID 54665605

IUPAC[(3aR,4S,9bR)-8-(cyclohexen-1-yl)-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(C4=CCCCC4)cc3[C@@H]21
InChIInChI=1S/C24H27FN2O3S/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/h4-6,8-11,14,18,22,24,26,28H,1-3,7,12-13,15H2/t18-,22-,24-/m1/s1
InChIKeyOISKMIDGBWGEMM-IHLLOCCUSA-N
MW442.56 g/mol
LogP4.32
Rot. Bonds4

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

[(3aR,4S,9bR)-8-(cyclohexen-1-yl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54665605) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is [(3aR,4S,9bR)-8-(cyclohexen-1-yl)-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-(cyclohexen-1-yl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54665605
Molecular FormulaC24H27FN2O3S
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC Name[(3aR,4S,9bR)-8-(cyclohexen-1-yl)-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(C4=CCCCC4)cc3[C@@H]21
InChIInChI=1S/C24H27FN2O3S/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/h4-6,8-11,14,18,22,24,26,28H,1-3,7,12-13,15H2/t18-,22-,24-/m1/s1
InChIKeyOISKMIDGBWGEMM-IHLLOCCUSA-N
XLogP4.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

CID 54666326
CID 54666326
CID 54665297
CID 54665297
CID 54666200
CID 54666200
CID 54666318
CID 54666318
CID 60183551
CID 60183551
CID 60187932
CID 60187932
CID 60193347
CID 60193347
CID 54665169
CID 54665169
CID 54665170
CID 54665170
CID 54665171
CID 54665171
CID 54665172
CID 54665172
CID 54666037
CID 54666037

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bR)-8-(cyclohexen-1-yl)-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-(cyclohexen-1-yl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54665605) is [(3aR,4S,9bR)-8-(cyclohexen-1-yl)-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-(cyclohexen-1-yl)-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-(cyclohexen-1-yl)-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(C4=CCCCC4)cc3[C@@H]21.
What is the InChIKey of [(3aR,4S,9bR)-8-(cyclohexen-1-yl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is OISKMIDGBWGEMM-IHLLOCCUSA-N. The full InChI is InChI=1S/C24H27FN2O3S/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/h4-6,8-11,14,18,22,24,26,28H,1-3,7,12-13,15H2/t18-,22-,24-/m1/s1.
What are the key properties of [(3aR,4S,9bR)-8-(cyclohexen-1-yl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4S,9bR)-8-(cyclohexen-1-yl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 442.56 g/mol, XLogP of 4.32, 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-(cyclohexen-1-yl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54665605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).