6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole

C21H21F2N3 — CID 163446592

IUPAC6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole
SMILESFC1=CCCC(N2CCCC(C3c4c(F)cccc4-c4cncn43)C2)=C1
InChIInChI=1S/C21H21F2N3/c22-15-5-1-6-16(10-15)25-9-3-4-14(12-25)21-20-17(7-2-8-18(20)23)19-11-24-13-26(19)21/h2,5,7-8,10-11,13-14,21H,1,3-4,6,9,12H2
InChIKeyBDARFNFRIKLUJI-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.84
Rot. Bonds2

About 6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole

6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 163446592) has the molecular formula C21H21F2N3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole
PubChem CID163446592
Molecular FormulaC21H21F2N3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole
SMILESFC1=CCCC(N2CCCC(C3c4c(F)cccc4-c4cncn43)C2)=C1
InChIInChI=1S/C21H21F2N3/c22-15-5-1-6-16(10-15)25-9-3-4-14(12-25)21-20-17(7-2-8-18(20)23)19-11-24-13-26(19)21/h2,5,7-8,10-11,13-14,21H,1,3-4,6,9,12H2
InChIKeyBDARFNFRIKLUJI-UHFFFAOYSA-N
XLogP4.84
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]benzonitrile
CID 122650593
4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-methylbenzamide
CID 145172553
6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
CID 122650477
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
methyl 2-[4-[(5R)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexyl]acetate
CID 134291911
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
4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide
CID 122650502
6-fluoro-5-[1-[4-(1-piperidin-4-ylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
CID 122650516
4-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol
CID 118917109
(2S)-3-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]propane-1,2-diol
CID 122650517
5-cyclohexyl-5H-imidazo[5,1-a]isoindole
CID 137374390
6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
CID 122650493

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole (CID 163446592) is 6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for 6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole is FC1=CCCC(N2CCCC(C3c4c(F)cccc4-c4cncn43)C2)=C1.
What is the InChIKey of 6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole?
The InChIKey is BDARFNFRIKLUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3/c22-15-5-1-6-16(10-15)25-9-3-4-14(12-25)21-20-17(7-2-8-18(20)23)19-11-24-13-26(19)21/h2,5,7-8,10-11,13-14,21H,1,3-4,6,9,12H2.
What are the key properties of 6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole?
6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 353.42 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[1-(3-fluorocyclohexa-1,3-dien-1-yl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 163446592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).