[(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone

C33H35F8NO4S — CID 122678610

IUPAC[(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone
SMILESCC(C)(O)C12CCC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccc(F)cc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CC[C@@H]34)(CC1)CC2
InChIInChI=1S/C33H35F8NO4S/c1-27(2,44)29-14-11-28(12-15-29,13-16-29)26(43)42-18-17-30(47(45,46)23-7-5-22(34)6-8-23)24-9-4-21(19-20(24)3-10-25(30)42)31(35,32(36,37)38)33(39,40)41/h4-9,19,25,44H,3,10-18H2,1-2H3/t25-,28?,29?,30-/m1/s1
InChIKeyCDRGPHDRUUQNEB-SBIUAKNBSA-N
MW693.70 g/mol
LogP7.44
Rot. Bonds5

About [(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone

[(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone (PubChem CID 122678610) has the molecular formula C33H35F8NO4S and a molecular weight of 693.70 g/mol. Its IUPAC name is [(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone.

Molecular Properties

Compound Name[(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone
PubChem CID122678610
Molecular FormulaC33H35F8NO4S
Molecular Weight693.70 g/mol
Exact Mass693.22
IUPAC Name[(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone
SMILESCC(C)(O)C12CCC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccc(F)cc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CC[C@@H]34)(CC1)CC2
InChIInChI=1S/C33H35F8NO4S/c1-27(2,44)29-14-11-28(12-15-29,13-16-29)26(43)42-18-17-30(47(45,46)23-7-5-22(34)6-8-23)24-9-4-21(19-20(24)3-10-25(30)42)31(35,32(36,37)38)33(39,40)41/h4-9,19,25,44H,3,10-18H2,1-2H3/t25-,28?,29?,30-/m1/s1
InChIKeyCDRGPHDRUUQNEB-SBIUAKNBSA-N
XLogP7.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone 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 [(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone?
The IUPAC name of [(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone (CID 122678610) is [(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone.
What is the SMILES notation for [(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone?
The canonical SMILES for [(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone is CC(C)(O)C12CCC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccc(F)cc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CC[C@@H]34)(CC1)CC2.
What is the InChIKey of [(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone?
The InChIKey is CDRGPHDRUUQNEB-SBIUAKNBSA-N. The full InChI is InChI=1S/C33H35F8NO4S/c1-27(2,44)29-14-11-28(12-15-29,13-16-29)26(43)42-18-17-30(47(45,46)23-7-5-22(34)6-8-23)24-9-4-21(19-20(24)3-10-25(30)42)31(35,32(36,37)38)33(39,40)41/h4-9,19,25,44H,3,10-18H2,1-2H3/t25-,28?,29?,30-/m1/s1.
What are the key properties of [(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone?
[(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone has a molecular weight of 693.70 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-[4-(2-hydroxypropan-2-yl)-1-bicyclo[2.2.2]octanyl]methanone is sourced from PubChem (CID 122678610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).