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

C20H21FN2O4S — CID 54653533

IUPAC1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
SMILESCCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C20H21FN2O4S/c1-2-19(25)23-17-11-22(28(26,27)14-9-7-13(21)8-10-14)16-6-4-3-5-15(16)20(17)18(23)12-24/h3-10,17-18,20,24H,2,11-12H2,1H3/t17-,18-,20+/m1/s1
InChIKeyPYQVBIPZUQPAPQ-GGPKGHCWSA-N
MW404.46 g/mol
LogP2.10
Rot. Bonds4

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

1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one (PubChem CID 54653533) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
PubChem CID54653533
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
SMILESCCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C20H21FN2O4S/c1-2-19(25)23-17-11-22(28(26,27)14-9-7-13(21)8-10-14)16-6-4-3-5-15(16)20(17)18(23)12-24/h3-10,17-18,20,24H,2,11-12H2,1H3/t17-,18-,20+/m1/s1
InChIKeyPYQVBIPZUQPAPQ-GGPKGHCWSA-N
XLogP2.10
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
CID 54653773
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
[(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54652412
1-[(1S,2aS,8bS)-2-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]ethanone
CID 54652748
1-[(1R,2aR,8bR)-2-(2-cyclopropylacetyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one
CID 54653498
[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653752
[(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54652578
(3S)-1-(4-ethoxyphenyl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
CID 95632088
1-[(1S,2aS,8bS)-4-(1,3-benzodioxole-5-carbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653235
1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one
CID 54653420
[(1R,2aR,8bR)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54653517
[(1S,2aS,8bS)-2-(cyclopentylmethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol
CID 54653519

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one?
The IUPAC name of 1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one (CID 54653533) is 1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one?
The canonical SMILES for 1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one is CCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@H]21.
What is the InChIKey of 1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one?
The InChIKey is PYQVBIPZUQPAPQ-GGPKGHCWSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-2-19(25)23-17-11-22(28(26,27)14-9-7-13(21)8-10-14)16-6-4-3-5-15(16)20(17)18(23)12-24/h3-10,17-18,20,24H,2,11-12H2,1H3/t17-,18-,20+/m1/s1.
What are the key properties of 1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one?
1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one has a molecular weight of 404.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one is sourced from PubChem (CID 54653533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).