2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine

C22H36FN3 — CID 138748852

IUPAC2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine
SMILESC=C(CN1CCCC2=CC=CC(CC1)C2CCNC)N1CCC(F)CC1
InChIInChI=1S/C22H36FN3/c1-18(26-15-10-21(23)11-16-26)17-25-13-4-7-19-5-3-6-20(9-14-25)22(19)8-12-24-2/h3,5-6,20-22,24H,1,4,7-17H2,2H3
InChIKeyDGPJPABTSVSSRF-UHFFFAOYSA-N
MW361.55 g/mol
LogP3.76
Rot. Bonds6

About 2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine

2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine (PubChem CID 138748852) has the molecular formula C22H36FN3 and a molecular weight of 361.55 g/mol. Its IUPAC name is 2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine
PubChem CID138748852
Molecular FormulaC22H36FN3
Molecular Weight361.55 g/mol
Exact Mass361.29
IUPAC Name2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine
SMILESC=C(CN1CCCC2=CC=CC(CC1)C2CCNC)N1CCC(F)CC1
InChIInChI=1S/C22H36FN3/c1-18(26-15-10-21(23)11-16-26)17-25-13-4-7-19-5-3-6-20(9-14-25)22(19)8-12-24-2/h3,5-6,20-22,24H,1,4,7-17H2,2H3
InChIKeyDGPJPABTSVSSRF-UHFFFAOYSA-N
XLogP3.76
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine with MolForge

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Related Compounds

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5-ethyl-8-(2-fluoroethyl)-9-(5-methylidenehept-6-enyl)-2,3,4,5,6,7,7a,8-octahydro-1H-2-benzazonin-10-amine
CID 134449612
[(3S)-1-[2-amino-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-4-yl]piperidin-3-yl]azanium
CID 156732508
N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine
CID 142584575
2-[(3Z)-3-[(Z)-but-2-enylidene]-5-[(5Z)-5-[(Z)-3-fluoroprop-1-enyl]octa-5,7-dienyl]-2-methylidene-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,2-c]pyridin-1-yl]-N-methylethanamine
CID 144268643
4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoro-6-methylcyclohex-3-en-1-yl)-5,6-dihydro-1H-indol-2-amine
CID 156732509
2-Cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene
CID 54159262
(2S,12R)-2-cyclohexyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene
CID 57044073
(2S,12R)-2-cycloheptyl-11,14-diazatetracyclo[9.6.1.05,18.012,17]octadeca-1(17),5(18),8-triene
CID 57048563
6-[4-[Cyclohexa-1,3-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]cyclohexa-1,5-diene-1,3-diamine
CID 71019280
6-Ethenyl-4-[4-(piperidin-1-ylmethyl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine
CID 89105849

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine (CID 138748852) is 2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine is C=C(CN1CCCC2=CC=CC(CC1)C2CCNC)N1CCC(F)CC1.
What is the InChIKey of 2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine?
The InChIKey is DGPJPABTSVSSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN3/c1-18(26-15-10-21(23)11-16-26)17-25-13-4-7-19-5-3-6-20(9-14-25)22(19)8-12-24-2/h3,5-6,20-22,24H,1,4,7-17H2,2H3.
What are the key properties of 2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine?
2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine has a molecular weight of 361.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine is sourced from PubChem (CID 138748852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).