2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol

C39H43FN4O — CID 123863433

IUPAC2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol
SMILESCC(CC1CCCC(C=CC2c3ccccc3-c3cncn32)C1)=C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/C39H43FN4O/c1-25(18-27-7-4-6-26(19-27)12-17-34-30-8-2-3-9-31(30)36-21-41-23-43(34)36)28-13-15-29(16-14-28)38(45)20-35-39-32(10-5-11-33(39)40)37-22-42-24-44(35)37/h2-3,5,8-12,17,21-24,26-27,29,34-35,38,45H,4,6-7,13-16,18-20H2,1H3/b17-12?,28-25-
InChIKeyYJOYCYFROPPNTP-MQAVKGROSA-N
MW602.80 g/mol
LogP9.07
Rot. Bonds7

About 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol

2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol (PubChem CID 123863433) has the molecular formula C39H43FN4O and a molecular weight of 602.80 g/mol. Its IUPAC name is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol.

Molecular Properties

Compound Name2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol
PubChem CID123863433
Molecular FormulaC39H43FN4O
Molecular Weight602.80 g/mol
Exact Mass602.34
IUPAC Name2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol
SMILESCC(CC1CCCC(C=CC2c3ccccc3-c3cncn32)C1)=C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/C39H43FN4O/c1-25(18-27-7-4-6-26(19-27)12-17-34-30-8-2-3-9-31(30)36-21-41-23-43(34)36)28-13-15-29(16-14-28)38(45)20-35-39-32(10-5-11-33(39)40)37-22-42-24-44(35)37/h2-3,5,8-12,17,21-24,26-27,29,34-35,38,45H,4,6-7,13-16,18-20H2,1H3/b17-12?,28-25-
InChIKeyYJOYCYFROPPNTP-MQAVKGROSA-N
XLogP9.07
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol 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

trans-4-((1R)-2-((5S)-6-Fluoro-5H-imidazo(5,1-a)isoindol-5-yl)-1-hydroxyethyl)cyclohexanol
CID 70914230
Nlg919
CID 66558287
(1~{r})-1-Cyclohexyl-2-[(5~{s})-5~{h}-Imidazo[1,5-B]isoindol-5-Yl]ethanol
CID 70874783
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
Imidazoleisoindoles derivative 1
CID 122628163
(1S)-1-cyclohexyl-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 66558554
Ido-IN-5
CID 70874201
US10233190, Example 1406
CID 70874317
1-cyclopentyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874391
1-cyclohexyl-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874453
US10233190, Example 1407
CID 70874544

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol?
The IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol (CID 123863433) is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol.
What is the SMILES notation for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol?
The canonical SMILES for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol is CC(CC1CCCC(C=CC2c3ccccc3-c3cncn32)C1)=C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1.
What is the InChIKey of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol?
The InChIKey is YJOYCYFROPPNTP-MQAVKGROSA-N. The full InChI is InChI=1S/C39H43FN4O/c1-25(18-27-7-4-6-26(19-27)12-17-34-30-8-2-3-9-31(30)36-21-41-23-43(34)36)28-13-15-29(16-14-28)38(45)20-35-39-32(10-5-11-33(39)40)37-22-42-24-44(35)37/h2-3,5,8-12,17,21-24,26-27,29,34-35,38,45H,4,6-7,13-16,18-20H2,1H3/b17-12?,28-25-.
What are the key properties of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol?
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol has a molecular weight of 602.80 g/mol, XLogP of 9.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol is sourced from PubChem (CID 123863433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).