[(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

C25H24F2N2O3S — CID 54665826

IUPAC[(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
SMILESCN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H]1CO
InChIInChI=1S/C25H24F2N2O3S/c1-28-22-11-10-16(17-6-2-3-7-20(17)26)14-19(22)25-18(23(28)15-30)12-13-29(25)33(31,32)24-9-5-4-8-21(24)27/h2-11,14,18,23,25,30H,12-13,15H2,1H3/t18-,23-,25-/m0/s1
InChIKeyIJNNHZXVFHFABC-WYRQLCSISA-N
MW470.54 g/mol
LogP4.19
Rot. Bonds4

About [(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

[(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 (PubChem CID 54665826) has the molecular formula C25H24F2N2O3S and a molecular weight of 470.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54665826
Molecular FormulaC25H24F2N2O3S
Molecular Weight470.54 g/mol
Exact Mass470.15
IUPAC Name[(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
SMILESCN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H]1CO
InChIInChI=1S/C25H24F2N2O3S/c1-28-22-11-10-16(17-6-2-3-7-20(17)26)14-19(22)25-18(23(28)15-30)12-13-29(25)33(31,32)24-9-5-4-8-21(24)27/h2-11,14,18,23,25,30H,12-13,15H2,1H3/t18-,23-,25-/m0/s1
InChIKeyIJNNHZXVFHFABC-WYRQLCSISA-N
XLogP4.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H]1CO.
What is the InChIKey of [(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?
The InChIKey is IJNNHZXVFHFABC-WYRQLCSISA-N. The full InChI is InChI=1S/C25H24F2N2O3S/c1-28-22-11-10-16(17-6-2-3-7-20(17)26)14-19(22)25-18(23(28)15-30)12-13-29(25)33(31,32)24-9-5-4-8-21(24)27/h2-11,14,18,23,25,30H,12-13,15H2,1H3/t18-,23-,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 470.54 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54665826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).