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

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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).