[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]-pyridazin-4-ylmethanone

C26H19F8N3O3S — CID 122678724

IUPAC[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]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H19F8N3O3S/c27-19-4-6-20(7-5-19)41(39,40)23-14-37(22(38)16-9-10-35-36-12-16)13-18(23)2-1-15-11-17(3-8-21(15)23)24(28,25(29,30)31)26(32,33)34/h3-12,18H,1-2,13-14H2
InChIKeyCPMXAOUPPQMLSP-UHFFFAOYSA-N
MW605.51 g/mol
LogP5.29
Rot. Bonds4

About [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]-pyridazin-4-ylmethanone

[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]-pyridazin-4-ylmethanone (PubChem CID 122678724) has the molecular formula C26H19F8N3O3S and a molecular weight of 605.51 g/mol. Its IUPAC name is [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]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[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]-pyridazin-4-ylmethanone
PubChem CID122678724
Molecular FormulaC26H19F8N3O3S
Molecular Weight605.51 g/mol
Exact Mass605.10
IUPAC Name[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]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H19F8N3O3S/c27-19-4-6-20(7-5-19)41(39,40)23-14-37(22(38)16-9-10-35-36-12-16)13-18(23)2-1-15-11-17(3-8-21(15)23)24(28,25(29,30)31)26(32,33)34/h3-12,18H,1-2,13-14H2
InChIKeyCPMXAOUPPQMLSP-UHFFFAOYSA-N
XLogP5.29
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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]-pyridazin-4-ylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridazin-4-ylethanone
CID 118217928
1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone
CID 118217963
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridazine-4-carboxamide
CID 118218898
US10273259, Example 225
CID 122678609
US10273259, Example 615
CID 122678861
US10273259, Example 611
CID 122679245
[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone
CID 122676514
1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone
CID 122680853
1-[3-(4-Fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridazin-4-ylethanone
CID 123902471
[(9bS)-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]-(1,2-thiazol-5-yl)methanone
CID 132123692
1-[(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-2-pyridazin-4-ylethanone
CID 132123730
[(9bR)-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]-(1,2-thiazol-5-yl)methanone
CID 163755328

Frequently Asked Questions

What is the IUPAC name of [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]-pyridazin-4-ylmethanone?
The IUPAC name of [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]-pyridazin-4-ylmethanone (CID 122678724) is [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]-pyridazin-4-ylmethanone.
What is the SMILES notation for [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]-pyridazin-4-ylmethanone?
The canonical SMILES for [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]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [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]-pyridazin-4-ylmethanone?
The InChIKey is CPMXAOUPPQMLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F8N3O3S/c27-19-4-6-20(7-5-19)41(39,40)23-14-37(22(38)16-9-10-35-36-12-16)13-18(23)2-1-15-11-17(3-8-21(15)23)24(28,25(29,30)31)26(32,33)34/h3-12,18H,1-2,13-14H2.
What are the key properties of [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]-pyridazin-4-ylmethanone?
[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]-pyridazin-4-ylmethanone has a molecular weight of 605.51 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-pyridazin-4-ylmethanone is sourced from PubChem (CID 122678724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).