4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride

C21H24Cl2FN3O — CID 68579384

IUPAC4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride
SMILESCl.Cl.Fc1cncc(C2=NCCCC2=Cc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C21H22FN3O.2ClH/c22-19-13-18(14-23-15-19)21-17(2-1-7-24-21)12-16-3-5-20(6-4-16)25-8-10-26-11-9-25;;/h3-6,12-15H,1-2,7-11H2;2*1H
InChIKeyGICVKRHUEOCULA-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.57
Rot. Bonds3

About 4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride

4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride (PubChem CID 68579384) has the molecular formula C21H24Cl2FN3O and a molecular weight of 424.35 g/mol. Its IUPAC name is 4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride.

Molecular Properties

Compound Name4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride
PubChem CID68579384
Molecular FormulaC21H24Cl2FN3O
Molecular Weight424.35 g/mol
Exact Mass423.13
IUPAC Name4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride
SMILESCl.Cl.Fc1cncc(C2=NCCCC2=Cc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C21H22FN3O.2ClH/c22-19-13-18(14-23-15-19)21-17(2-1-7-24-21)12-16-3-5-20(6-4-16)25-8-10-26-11-9-25;;/h3-6,12-15H,1-2,7-11H2;2*1H
InChIKeyGICVKRHUEOCULA-UHFFFAOYSA-N
XLogP4.57
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride?
The IUPAC name of 4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride (CID 68579384) is 4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride.
What is the SMILES notation for 4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride?
The canonical SMILES for 4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride is Cl.Cl.Fc1cncc(C2=NCCCC2=Cc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride?
The InChIKey is GICVKRHUEOCULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O.2ClH/c22-19-13-18(14-23-15-19)21-17(2-1-7-24-21)12-16-3-5-20(6-4-16)25-8-10-26-11-9-25;;/h3-6,12-15H,1-2,7-11H2;2*1H.
What are the key properties of 4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride?
4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride has a molecular weight of 424.35 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]phenyl]morpholine;dihydrochloride is sourced from PubChem (CID 68579384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).