1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one

C24H34FNO2 — CID 129042271

IUPAC1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one
SMILESCCCCCC(=O)C(c1ccccc1F)N1CCC=C(/C=C(\CCC)OC)C1
InChIInChI=1S/C24H34FNO2/c1-4-6-7-15-23(27)24(21-13-8-9-14-22(21)25)26-16-10-12-19(18-26)17-20(28-3)11-5-2/h8-9,12-14,17,24H,4-7,10-11,15-16,18H2,1-3H3/b20-17+
InChIKeyXNJOPDKORRBOIE-LVZFUZTISA-N
MW387.54 g/mol
LogP5.98
Rot. Bonds11

About 1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one

1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one (PubChem CID 129042271) has the molecular formula C24H34FNO2 and a molecular weight of 387.54 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one
PubChem CID129042271
Molecular FormulaC24H34FNO2
Molecular Weight387.54 g/mol
Exact Mass387.26
IUPAC Name1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one
SMILESCCCCCC(=O)C(c1ccccc1F)N1CCC=C(/C=C(\CCC)OC)C1
InChIInChI=1S/C24H34FNO2/c1-4-6-7-15-23(27)24(21-13-8-9-14-22(21)25)26-16-10-12-19(18-26)17-20(28-3)11-5-2/h8-9,12-14,17,24H,4-7,10-11,15-16,18H2,1-3H3/b20-17+
InChIKeyXNJOPDKORRBOIE-LVZFUZTISA-N
XLogP5.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.54
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one?
The IUPAC name of 1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one (CID 129042271) is 1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one.
What is the SMILES notation for 1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one?
The canonical SMILES for 1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one is CCCCCC(=O)C(c1ccccc1F)N1CCC=C(/C=C(\CCC)OC)C1.
What is the InChIKey of 1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one?
The InChIKey is XNJOPDKORRBOIE-LVZFUZTISA-N. The full InChI is InChI=1S/C24H34FNO2/c1-4-6-7-15-23(27)24(21-13-8-9-14-22(21)25)26-16-10-12-19(18-26)17-20(28-3)11-5-2/h8-9,12-14,17,24H,4-7,10-11,15-16,18H2,1-3H3/b20-17+.
What are the key properties of 1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one?
1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one has a molecular weight of 387.54 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one is sourced from PubChem (CID 129042271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).