2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C20H20FN — CID 162205198

IUPAC2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILES[18F]c1ccc2c(c1)CCc1cccnc1C2=C1CCCCC1
InChIInChI=1S/C20H20FN/c21-17-10-11-18-16(13-17)9-8-15-7-4-12-22-20(15)19(18)14-5-2-1-3-6-14/h4,7,10-13H,1-3,5-6,8-9H2/i21-1
InChIKeyZSCDUGWUJZCLFE-GJQNQZCXSA-N
MW292.39 g/mol
LogP5.09
Rot. Bonds

About 2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 162205198) has the molecular formula C20H20FN and a molecular weight of 292.39 g/mol. Its IUPAC name is 2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID162205198
Molecular FormulaC20H20FN
Molecular Weight292.39 g/mol
Exact Mass292.16
IUPAC Name2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILES[18F]c1ccc2c(c1)CCc1cccnc1C2=C1CCCCC1
InChIInChI=1S/C20H20FN/c21-17-10-11-18-16(13-17)9-8-15-7-4-12-22-20(15)19(18)14-5-2-1-3-6-14/h4,7,10-13H,1-3,5-6,8-9H2/i21-1
InChIKeyZSCDUGWUJZCLFE-GJQNQZCXSA-N
XLogP5.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.39
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(2,5-difluorophenyl)methanone
CID 147951221
13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene chloride
CID 126479926
13-chloro-2-(1-cyclobutylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155561547
13-chloro-2-[1-(3-chloropropyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 71723162
methyl 2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylate
CID 18715440
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-cyclopentylmethanone
CID 20659958
(2R)-2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-ol
CID 46893502
methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337336
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbohydrazide
CID 171109565
2-(bromomethylidene)-13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 68887450
13-chloro-2-[1-[[5-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,2,6,6-tetradeuteriopiperidin-1-yl]methyl]-3-pyridinyl]methyl]-2,2,6,6-tetradeuteriopiperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 71315698
ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 158182660

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 162205198) is 2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is [18F]c1ccc2c(c1)CCc1cccnc1C2=C1CCCCC1.
What is the InChIKey of 2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is ZSCDUGWUJZCLFE-GJQNQZCXSA-N. The full InChI is InChI=1S/C20H20FN/c21-17-10-11-18-16(13-17)9-8-15-7-4-12-22-20(15)19(18)14-5-2-1-3-6-14/h4,7,10-13H,1-3,5-6,8-9H2/i21-1.
What are the key properties of 2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 292.39 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylidene-13-(18F)fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 162205198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).