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

C19H20BrFN2O3S — CID 54664851

IUPAC[(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCN1c2ccc(Br)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H]1CO
InChIInChI=1S/C19H20BrFN2O3S/c1-22-17-6-5-12(20)9-16(17)19-15(18(22)11-24)7-8-23(19)27(25,26)14-4-2-3-13(21)10-14/h2-6,9-10,15,18-19,24H,7-8,11H2,1H3/t15-,18-,19-/m1/s1
InChIKeyAEUWGDSTZGKNSC-ATZDWAIDSA-N
MW455.35 g/mol
LogP3.15
Rot. Bonds3

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

[(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54664851) has the molecular formula C19H20BrFN2O3S and a molecular weight of 455.35 g/mol. Its IUPAC name is [(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54664851
Molecular FormulaC19H20BrFN2O3S
Molecular Weight455.35 g/mol
Exact Mass454.04
IUPAC Name[(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCN1c2ccc(Br)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H]1CO
InChIInChI=1S/C19H20BrFN2O3S/c1-22-17-6-5-12(20)9-16(17)19-15(18(22)11-24)7-8-23(19)27(25,26)14-4-2-3-13(21)10-14/h2-6,9-10,15,18-19,24H,7-8,11H2,1H3/t15-,18-,19-/m1/s1
InChIKeyAEUWGDSTZGKNSC-ATZDWAIDSA-N
XLogP3.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665614
[(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665481
4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666198
4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666199
3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54665807
[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
CID 134829704
[(3aS,4R,9bS)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665826
[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 134829800
[(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666162
[(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)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665705
[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone
CID 54665890

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54664851) is [(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H]1CO.
What is the InChIKey of [(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is AEUWGDSTZGKNSC-ATZDWAIDSA-N. The full InChI is InChI=1S/C19H20BrFN2O3S/c1-22-17-6-5-12(20)9-16(17)19-15(18(22)11-24)7-8-23(19)27(25,26)14-4-2-3-13(21)10-14/h2-6,9-10,15,18-19,24H,7-8,11H2,1H3/t15-,18-,19-/m1/s1.
What are the key properties of [(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 455.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54664851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).