3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane

C19H29FN2 — CID 164867886

IUPAC3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane
SMILESC=CC1=C(C(=C)F)CC(CC)N(CC2CC3CCC(C2)N3)C1
InChIInChI=1S/C19H29FN2/c1-4-15-12-22(18(5-2)10-19(15)13(3)20)11-14-8-16-6-7-17(9-14)21-16/h4,14,16-18,21H,1,3,5-12H2,2H3
InChIKeyHKCOZGDSHCVCNR-UHFFFAOYSA-N
MW304.45 g/mol
LogP3.97
Rot. Bonds5

About 3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane

3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane (PubChem CID 164867886) has the molecular formula C19H29FN2 and a molecular weight of 304.45 g/mol. Its IUPAC name is 3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane
PubChem CID164867886
Molecular FormulaC19H29FN2
Molecular Weight304.45 g/mol
Exact Mass304.23
IUPAC Name3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane
SMILESC=CC1=C(C(=C)F)CC(CC)N(CC2CC3CCC(C2)N3)C1
InChIInChI=1S/C19H29FN2/c1-4-15-12-22(18(5-2)10-19(15)13(3)20)11-14-8-16-6-7-17(9-14)21-16/h4,14,16-18,21H,1,3,5-12H2,2H3
InChIKeyHKCOZGDSHCVCNR-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-8-azabicyclo[3.2.1]octane
CID 70842087
(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
CID 70867666
5-fluoro-3-[(1-methylpiperidin-4-yl)methyl]-3a,7a-dihydro-1H-indole
CID 70921115
3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane
CID 89022338
2-(4-Fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine
CID 123157584
2-(4-Fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine
CID 123169673
2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
CID 123495117
8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-3-pentyl-8-azabicyclo[3.2.1]octane
CID 141149170
8-[(2S)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-2-methylpropyl]-6-fluoro-3-pentyl-8-azabicyclo[3.2.1]octane
CID 141149187
3-butyl-8-[(2S)-3-[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]-2-methylpropyl]-8-azabicyclo[3.2.1]octane
CID 141149189
ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine
CID 166157663
3-[(Z)-but-2-en-2-yl]-2-[(2Z,4E,6Z)-6-fluoronona-2,4,6-trien-4-yl]-5,6-dimethylpiperidine
CID 169593065

Frequently Asked Questions

What is the IUPAC name of 3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane (CID 164867886) is 3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane is C=CC1=C(C(=C)F)CC(CC)N(CC2CC3CCC(C2)N3)C1.
What is the InChIKey of 3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is HKCOZGDSHCVCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2/c1-4-15-12-22(18(5-2)10-19(15)13(3)20)11-14-8-16-6-7-17(9-14)21-16/h4,14,16-18,21H,1,3,5-12H2,2H3.
What are the key properties of 3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane?
3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 304.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 164867886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).