N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide

C18H23FN2O — CID 71884165

IUPACN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide
SMILESCC(=CC(=O)NC1CCN2CCCCC12)c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O/c1-13(14-5-7-15(19)8-6-14)12-18(22)20-16-9-11-21-10-3-2-4-17(16)21/h5-8,12,16-17H,2-4,9-11H2,1H3,(H,20,22)
InChIKeySPQCDDPPVFCYBG-UHFFFAOYSA-N
MW302.39 g/mol
LogP2.97
Rot. Bonds3

About N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide (PubChem CID 71884165) has the molecular formula C18H23FN2O and a molecular weight of 302.39 g/mol. Its IUPAC name is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide
PubChem CID71884165
Molecular FormulaC18H23FN2O
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide
SMILESCC(=CC(=O)NC1CCN2CCCCC12)c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O/c1-13(14-5-7-15(19)8-6-14)12-18(22)20-16-9-11-21-10-3-2-4-17(16)21/h5-8,12,16-17H,2-4,9-11H2,1H3,(H,20,22)
InChIKeySPQCDDPPVFCYBG-UHFFFAOYSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)prop-2-enamide
CID 43698480
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-methylsulfanylbenzamide
CID 78876366
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-fluorobenzamide
CID 47036307
(E)-3-(4-fluorophenyl)-N-[(1R,3R)-3-methylcyclohexyl]but-2-enamide
CID 100850116
4-fluoro-N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcycloheptyl]benzamide
CID 110128189
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 51948560
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide
CID 107025814
(E)-3-(4-fluorophenyl)-N-methylbut-2-enamide
CID 144683992
2-(4-fluorophenoxy)-N-(2-pyrrolidin-1-ylcyclohexyl)propanamide
CID 57311087
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 91641532
N-[1-(4-fluorophenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694434

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide?
The IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide (CID 71884165) is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide.
What is the SMILES notation for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide?
The canonical SMILES for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide is CC(=CC(=O)NC1CCN2CCCCC12)c1ccc(F)cc1.
What is the InChIKey of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide?
The InChIKey is SPQCDDPPVFCYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O/c1-13(14-5-7-15(19)8-6-14)12-18(22)20-16-9-11-21-10-3-2-4-17(16)21/h5-8,12,16-17H,2-4,9-11H2,1H3,(H,20,22).
What are the key properties of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide?
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide has a molecular weight of 302.39 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide is sourced from PubChem (CID 71884165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).