trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol

C16H16F2N2O — CID 129282397

IUPACtrans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
SMILESO[C@H]1[C@H]([C@@H]2c3ccccc3-c3cncn32)CCCC1(F)F
InChIInChI=1S/C16H16F2N2O/c17-16(18)7-3-6-12(15(16)21)14-11-5-2-1-4-10(11)13-8-19-9-20(13)14/h1-2,4-5,8-9,12,14-15,21H,3,6-7H2/t12-,14-,15-/m0/s1
InChIKeyOHLSACMUXZWUMM-QEJZJMRPSA-N
MW290.31 g/mol
LogP3.25
Rot. Bonds1

About trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol

trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol (PubChem CID 129282397) has the molecular formula C16H16F2N2O and a molecular weight of 290.31 g/mol. Its IUPAC name is trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
PubChem CID129282397
Molecular FormulaC16H16F2N2O
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Nametrans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
SMILESO[C@H]1[C@H]([C@@H]2c3ccccc3-c3cncn32)CCCC1(F)F
InChIInChI=1S/C16H16F2N2O/c17-16(18)7-3-6-12(15(16)21)14-11-5-2-1-4-10(11)13-8-19-9-20(13)14/h1-2,4-5,8-9,12,14-15,21H,3,6-7H2/t12-,14-,15-/m0/s1
InChIKeyOHLSACMUXZWUMM-QEJZJMRPSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol with MolForge

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Related Compounds

trans-4-((1R)-2-((5S)-6-Fluoro-5H-imidazo(5,1-a)isoindol-5-yl)-1-hydroxyethyl)cyclohexanol
CID 70914230
Nlg919
CID 66558287
Acyl piperidine derivative 1
CID 70874141
(1~{r})-1-Cyclohexyl-2-[(5~{s})-5~{h}-Imidazo[1,5-B]isoindol-5-Yl]ethanol
CID 70874783
1-cyclohexyl-2-(4H-imidazo[1,5-a]indol-4-yl)ethanol
CID 78426054
4-(1,1-Difluoro-2-[6-fluoro-5H-imidazo[4,3-a]isoindol-5-yl]ethyl)cyclohexan-1-ol
CID 118917109
1-Cyclohexyl-2-(10-fluoro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol
CID 118917121
1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
CID 129282689
Imidazoleisoindoles derivative 1
CID 122628163
US10233190, Example 1286
CID 66558197
2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 66558199
US10233190, Example 1374
CID 66558377

Frequently Asked Questions

What is the IUPAC name of trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol (CID 129282397) is trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol is O[C@H]1[C@H]([C@@H]2c3ccccc3-c3cncn32)CCCC1(F)F.
What is the InChIKey of trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The InChIKey is OHLSACMUXZWUMM-QEJZJMRPSA-N. The full InChI is InChI=1S/C16H16F2N2O/c17-16(18)7-3-6-12(15(16)21)14-11-5-2-1-4-10(11)13-8-19-9-20(13)14/h1-2,4-5,8-9,12,14-15,21H,3,6-7H2/t12-,14-,15-/m0/s1.
What are the key properties of trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol has a molecular weight of 290.31 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,6S)-2,2-difluoro-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol is sourced from PubChem (CID 129282397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).