1-[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]-2-quinolin-6-ylethanone

C32H24F8N2O3S — CID 122679025

IUPAC1-[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]-2-quinolin-6-ylethanone
SMILESO=C(Cc1ccc2ncccc2c1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C32H24F8N2O3S/c33-24-7-9-25(10-8-24)46(44,45)29-18-42(28(43)15-19-3-12-27-21(14-19)2-1-13-41-27)17-23(29)5-4-20-16-22(6-11-26(20)29)30(34,31(35,36)37)32(38,39)40/h1-3,6-14,16,23H,4-5,15,17-18H2
InChIKeyVBHOROJAAXNQGZ-UHFFFAOYSA-N
MW668.61 g/mol
LogP6.98
Rot. Bonds5

About 1-[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]-2-quinolin-6-ylethanone

1-[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]-2-quinolin-6-ylethanone (PubChem CID 122679025) has the molecular formula C32H24F8N2O3S and a molecular weight of 668.61 g/mol. Its IUPAC name is 1-[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]-2-quinolin-6-ylethanone.

Molecular Properties

Compound Name1-[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]-2-quinolin-6-ylethanone
PubChem CID122679025
Molecular FormulaC32H24F8N2O3S
Molecular Weight668.61 g/mol
Exact Mass668.14
IUPAC Name1-[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]-2-quinolin-6-ylethanone
SMILESO=C(Cc1ccc2ncccc2c1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C32H24F8N2O3S/c33-24-7-9-25(10-8-24)46(44,45)29-18-42(28(43)15-19-3-12-27-21(14-19)2-1-13-41-27)17-23(29)5-4-20-16-22(6-11-26(20)29)30(34,31(35,36)37)32(38,39)40/h1-3,6-14,16,23H,4-5,15,17-18H2
InChIKeyVBHOROJAAXNQGZ-UHFFFAOYSA-N
XLogP6.98
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.61
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[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]-2-quinolin-6-ylethanone 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-[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]-2-quinolin-6-ylethanone?
The IUPAC name of 1-[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]-2-quinolin-6-ylethanone (CID 122679025) is 1-[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]-2-quinolin-6-ylethanone.
What is the SMILES notation for 1-[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]-2-quinolin-6-ylethanone?
The canonical SMILES for 1-[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]-2-quinolin-6-ylethanone is O=C(Cc1ccc2ncccc2c1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[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]-2-quinolin-6-ylethanone?
The InChIKey is VBHOROJAAXNQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F8N2O3S/c33-24-7-9-25(10-8-24)46(44,45)29-18-42(28(43)15-19-3-12-27-21(14-19)2-1-13-41-27)17-23(29)5-4-20-16-22(6-11-26(20)29)30(34,31(35,36)37)32(38,39)40/h1-3,6-14,16,23H,4-5,15,17-18H2.
What are the key properties of 1-[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]-2-quinolin-6-ylethanone?
1-[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]-2-quinolin-6-ylethanone has a molecular weight of 668.61 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-2-quinolin-6-ylethanone is sourced from PubChem (CID 122679025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).