N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide

C28H28FN3O2 — CID 145402270

IUPACN-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(CC1c2ccccc2-c2cncn21)C12CCC(C(=O)NCc3ccc(F)cc3)(CC1)CC2
InChIInChI=1S/C28H28FN3O2/c29-20-7-5-19(6-8-20)16-31-26(34)28-12-9-27(10-13-28,11-14-28)25(33)15-23-21-3-1-2-4-22(21)24-17-30-18-32(23)24/h1-8,17-18,23H,9-16H2,(H,31,34)
InChIKeyZQYLIBWUPCWMSH-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.21
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide

N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 145402270) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID145402270
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(CC1c2ccccc2-c2cncn21)C12CCC(C(=O)NCc3ccc(F)cc3)(CC1)CC2
InChIInChI=1S/C28H28FN3O2/c29-20-7-5-19(6-8-20)16-31-26(34)28-12-9-27(10-13-28,11-14-28)25(33)15-23-21-3-1-2-4-22(21)24-17-30-18-32(23)24/h1-8,17-18,23H,9-16H2,(H,31,34)
InChIKeyZQYLIBWUPCWMSH-UHFFFAOYSA-N
XLogP5.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 145402479
5-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-N-(pyrazin-2-ylmethyl)bicyclo[3.2.2]nonane-1-carboxamide
CID 145402176
N-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]-2-phenylacetamide
CID 145402278
1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen
CID 145402300
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-piperidin-4-ylethanone
CID 122628175
1-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 142381557
2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-(oxan-4-yl)ethanone
CID 124647339
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethanone
CID 169436950
N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[2.2.2]octane-1-carboxamide
CID 145402393
(2S)-N-[[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]methyl]-2-phenylpropanamide
CID 145351978
(NZ)-N-[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethylidene]nitrous amide
CID 118857872
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-quinoxalin-2-ylethanone
CID 154006106

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide (CID 145402270) is N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide is O=C(CC1c2ccccc2-c2cncn21)C12CCC(C(=O)NCc3ccc(F)cc3)(CC1)CC2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is ZQYLIBWUPCWMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c29-20-7-5-19(6-8-20)16-31-26(34)28-12-9-27(10-13-28,11-14-28)25(33)15-23-21-3-1-2-4-22(21)24-17-30-18-32(23)24/h1-8,17-18,23H,9-16H2,(H,31,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 145402270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).