trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol

C32H32F2N4O2 — CID 129296681

IUPACtrans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
SMILESO[C@@H]1CC(c2c(F)ccc3c2-c2cncn2[C@@H]3[C@H]2CCCC[C@@H]2O)CC[C@H]1[C@H]1c2ccc(F)cc2-c2cncn21
InChIInChI=1S/C32H32F2N4O2/c33-18-6-8-19-23(12-18)25-13-35-15-37(25)31(19)21-7-5-17(11-28(21)40)29-24(34)10-9-22-30(29)26-14-36-16-38(26)32(22)20-3-1-2-4-27(20)39/h6,8-10,12-17,20-21,27-28,31-32,39-40H,1-5,7,11H2/t17?,20-,21+,27-,28+,31+,32+/m0/s1
InChIKeyNUVXZUVLMKPUPA-CPGFIGHKSA-N
MW542.63 g/mol
LogP5.99
Rot. Bonds3

About trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol

trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol (PubChem CID 129296681) has the molecular formula C32H32F2N4O2 and a molecular weight of 542.63 g/mol. Its IUPAC name is trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
PubChem CID129296681
Molecular FormulaC32H32F2N4O2
Molecular Weight542.63 g/mol
Exact Mass542.25
IUPAC Nametrans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
SMILESO[C@@H]1CC(c2c(F)ccc3c2-c2cncn2[C@@H]3[C@H]2CCCC[C@@H]2O)CC[C@H]1[C@H]1c2ccc(F)cc2-c2cncn21
InChIInChI=1S/C32H32F2N4O2/c33-18-6-8-19-23(12-18)25-13-35-15-37(25)31(19)21-7-5-17(11-28(21)40)29-24(34)10-9-22-30(29)26-14-36-16-38(26)32(22)20-3-1-2-4-27(20)39/h6,8-10,12-17,20-21,27-28,31-32,39-40H,1-5,7,11H2/t17?,20-,21+,27-,28+,31+,32+/m0/s1
InChIKeyNUVXZUVLMKPUPA-CPGFIGHKSA-N
XLogP5.99
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol (CID 129296681) is trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol is O[C@@H]1CC(c2c(F)ccc3c2-c2cncn2[C@@H]3[C@H]2CCCC[C@@H]2O)CC[C@H]1[C@H]1c2ccc(F)cc2-c2cncn21.
What is the InChIKey of trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The InChIKey is NUVXZUVLMKPUPA-CPGFIGHKSA-N. The full InChI is InChI=1S/C32H32F2N4O2/c33-18-6-8-19-23(12-18)25-13-35-15-37(25)31(19)21-7-5-17(11-28(21)40)29-24(34)10-9-22-30(29)26-14-36-16-38(26)32(22)20-3-1-2-4-27(20)39/h6,8-10,12-17,20-21,27-28,31-32,39-40H,1-5,7,11H2/t17?,20-,21+,27-,28+,31+,32+/m0/s1.
What are the key properties of trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol has a molecular weight of 542.63 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol is sourced from PubChem (CID 129296681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).