1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone

C22H23FN2O4S — CID 54652458

IUPAC1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone
SMILESO=C(CC1CC1)N1[C@@H]2CN(S(=O)(=O)c3ccccc3F)c3ccccc3[C@@H]2[C@@H]1CO
InChIInChI=1S/C22H23FN2O4S/c23-16-6-2-4-8-20(16)30(28,29)24-12-18-22(15-5-1-3-7-17(15)24)19(13-26)25(18)21(27)11-14-9-10-14/h1-8,14,18-19,22,26H,9-13H2/t18-,19+,22+/m1/s1
InChIKeyZYQPXGZEYFFOJA-DXIQSLLYSA-N
MW430.50 g/mol
LogP2.49
Rot. Bonds5

About 1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone

1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone (PubChem CID 54652458) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone
PubChem CID54652458
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone
SMILESO=C(CC1CC1)N1[C@@H]2CN(S(=O)(=O)c3ccccc3F)c3ccccc3[C@@H]2[C@@H]1CO
InChIInChI=1S/C22H23FN2O4S/c23-16-6-2-4-8-20(16)30(28,29)24-12-18-22(15-5-1-3-7-17(15)24)19(13-26)25(18)21(27)11-14-9-10-14/h1-8,14,18-19,22,26H,9-13H2/t18-,19+,22+/m1/s1
InChIKeyZYQPXGZEYFFOJA-DXIQSLLYSA-N
XLogP2.49
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone (CID 54652458) is 1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone is O=C(CC1CC1)N1[C@@H]2CN(S(=O)(=O)c3ccccc3F)c3ccccc3[C@@H]2[C@@H]1CO.
What is the InChIKey of 1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone?
The InChIKey is ZYQPXGZEYFFOJA-DXIQSLLYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c23-16-6-2-4-8-20(16)30(28,29)24-12-18-22(15-5-1-3-7-17(15)24)19(13-26)25(18)21(27)11-14-9-10-14/h1-8,14,18-19,22,26H,9-13H2/t18-,19+,22+/m1/s1.
What are the key properties of 1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone?
1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone has a molecular weight of 430.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone is sourced from PubChem (CID 54652458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).