4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide

C27H29FN4O2 — CID 122650502

IUPAC4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide
SMILESO=C(NC1CCOCC1)c1ccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)cc1
InChIInChI=1S/C27H29FN4O2/c28-23-3-1-2-22-24-16-29-17-32(24)26(25(22)23)18-8-12-31(13-9-18)21-6-4-19(5-7-21)27(33)30-20-10-14-34-15-11-20/h1-7,16-18,20,26H,8-15H2,(H,30,33)
InChIKeySKWCXIJJYVLBNG-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.42
Rot. Bonds4

About 4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide

4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide (PubChem CID 122650502) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide
PubChem CID122650502
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide
SMILESO=C(NC1CCOCC1)c1ccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)cc1
InChIInChI=1S/C27H29FN4O2/c28-23-3-1-2-22-24-16-29-17-32(24)26(25(22)23)18-8-12-31(13-9-18)21-6-4-19(5-7-21)27(33)30-20-10-14-34-15-11-20/h1-7,16-18,20,26H,8-15H2,(H,30,33)
InChIKeySKWCXIJJYVLBNG-UHFFFAOYSA-N
XLogP4.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-methylbenzamide
CID 145172553
2-fluoro-4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]benzonitrile
CID 122650593
2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine
CID 134462576
2-[4-[4-[4-[(5R)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanol
CID 122650490
tert-butyl N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]carbamate
CID 122650594
methyl 2-[4-[(5R)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexyl]acetate
CID 134291911
5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
CID 158385617
ethane;5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole
CID 145172538
5-(oxan-4-yl)-5H-imidazo[5,1-a]isoindole
CID 137374520
N-(oxan-4-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 71937523
3-(oxan-4-ylcarbamoyl)benzoic acid
CID 43610555
6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole
CID 163446592

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide?
The IUPAC name of 4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide (CID 122650502) is 4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide?
The canonical SMILES for 4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide is O=C(NC1CCOCC1)c1ccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)cc1.
What is the InChIKey of 4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide?
The InChIKey is SKWCXIJJYVLBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c28-23-3-1-2-22-24-16-29-17-32(24)26(25(22)23)18-8-12-31(13-9-18)21-6-4-19(5-7-21)27(33)30-20-10-14-34-15-11-20/h1-7,16-18,20,26H,8-15H2,(H,30,33).
What are the key properties of 4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide?
4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide has a molecular weight of 460.55 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 122650502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).