N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide

C26H28FN3O2 — CID 70874609

IUPACN-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccccc1)C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/C26H28FN3O2/c27-21-8-4-7-20-23-15-28-16-30(23)22(25(20)21)13-24(31)18-9-11-19(12-10-18)26(32)29-14-17-5-2-1-3-6-17/h1-8,15-16,18-19,22,24,31H,9-14H2,(H,29,32)
InChIKeyOETJMUDHCJQXHW-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.47
Rot. Bonds6

About N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide

N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide (PubChem CID 70874609) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide
PubChem CID70874609
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC NameN-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccccc1)C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/C26H28FN3O2/c27-21-8-4-7-20-23-15-28-16-30(23)22(25(20)21)13-24(31)18-9-11-19(12-10-18)26(32)29-14-17-5-2-1-3-6-17/h1-8,15-16,18-19,22,24,31H,9-14H2,(H,29,32)
InChIKeyOETJMUDHCJQXHW-UHFFFAOYSA-N
XLogP4.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide 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
4-(1,1-Difluoro-2-[6-fluoro-5H-imidazo[4,3-a]isoindol-5-yl]ethyl)cyclohexan-1-ol
CID 118917109
Imidazoleisoindoles derivative 1
CID 122628163
US10233190, Example 1385
CID 66558379
(1S)-1-cyclohexyl-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 66558554
US10233190, Example 1449
CID 66558639
US10233190, Example 1450
CID 66558640
Ido-IN-5
CID 70874201
US10233190, Example 1406
CID 70874317

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide?
The IUPAC name of N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide (CID 70874609) is N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide is O=C(NCc1ccccc1)C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1.
What is the InChIKey of N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide?
The InChIKey is OETJMUDHCJQXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c27-21-8-4-7-20-23-15-28-16-30(23)22(25(20)21)13-24(31)18-9-11-19(12-10-18)26(32)29-14-17-5-2-1-3-6-17/h1-8,15-16,18-19,22,24,31H,9-14H2,(H,29,32).
What are the key properties of N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide?
N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70874609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).