5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid

C26H18F8N2O6S — CID 122678829

IUPAC5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CC3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4C3(S(=O)(=O)c3ccc(F)cc3)C2)on1
InChIInChI=1S/C26H18F8N2O6S/c27-16-4-6-17(7-5-16)43(40,41)23-12-36(21(37)20-10-19(22(38)39)35-42-20)11-15(23)2-1-13-9-14(3-8-18(13)23)24(28,25(29,30)31)26(32,33)34/h3-10,15H,1-2,11-12H2,(H,38,39)
InChIKeyZHDBIKJGYVNLPR-UHFFFAOYSA-N
MW638.49 g/mol
LogP5.19
Rot. Bonds5

About 5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid

5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 122678829) has the molecular formula C26H18F8N2O6S and a molecular weight of 638.49 g/mol. Its IUPAC name is 5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid
PubChem CID122678829
Molecular FormulaC26H18F8N2O6S
Molecular Weight638.49 g/mol
Exact Mass638.08
IUPAC Name5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CC3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4C3(S(=O)(=O)c3ccc(F)cc3)C2)on1
InChIInChI=1S/C26H18F8N2O6S/c27-16-4-6-17(7-5-16)43(40,41)23-12-36(21(37)20-10-19(22(38)39)35-42-20)11-15(23)2-1-13-9-14(3-8-18(13)23)24(28,25(29,30)31)26(32,33)34/h3-10,15H,1-2,11-12H2,(H,38,39)
InChIKeyZHDBIKJGYVNLPR-UHFFFAOYSA-N
XLogP5.19
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid with MolForge

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Related Compounds

3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid
CID 122679220
2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one
CID 122679239
[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(5H-pyrrolo[2,3-b]pyrazin-7-yl)methanol
CID 139386970
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid
CID 122669168
2-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]acetic acid
CID 138592494
5-[[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]benzene-1,3-dicarboxylic acid
CID 166668721
[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 134491401
4-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzenesulfonamide
CID 139386960
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]prop-2-yn-1-one
CID 122678520
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
CID 122678562
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyrimidin-5-ylethanone
CID 122678845

Frequently Asked Questions

What is the IUPAC name of 5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid (CID 122678829) is 5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(C(=O)N2CC3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4C3(S(=O)(=O)c3ccc(F)cc3)C2)on1.
What is the InChIKey of 5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is ZHDBIKJGYVNLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F8N2O6S/c27-16-4-6-17(7-5-16)43(40,41)23-12-36(21(37)20-10-19(22(38)39)35-42-20)11-15(23)2-1-13-9-14(3-8-18(13)23)24(28,25(29,30)31)26(32,33)34/h3-10,15H,1-2,11-12H2,(H,38,39).
What are the key properties of 5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid?
5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 638.49 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 122678829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).