6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one

C18H17ClFNO3 — CID 71654949

IUPAC6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CC=C(c3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C18H17ClFNO3/c19-10-15-9-16(22)18(23)17(24-15)11-21-7-5-13(6-8-21)12-1-3-14(20)4-2-12/h1-5,9,23H,6-8,10-11H2
InChIKeyCAMICFWHROURMQ-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.51
Rot. Bonds4

About 6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one

6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one (PubChem CID 71654949) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is 6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
PubChem CID71654949
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CC=C(c3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C18H17ClFNO3/c19-10-15-9-16(22)18(23)17(24-15)11-21-7-5-13(6-8-21)12-1-3-14(20)4-2-12/h1-5,9,23H,6-8,10-11H2
InChIKeyCAMICFWHROURMQ-UHFFFAOYSA-N
XLogP3.51
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one (CID 71654949) is 6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one is O=c1cc(CCl)oc(CN2CC=C(c3ccc(F)cc3)CC2)c1O.
What is the InChIKey of 6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one?
The InChIKey is CAMICFWHROURMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c19-10-15-9-16(22)18(23)17(24-15)11-21-7-5-13(6-8-21)12-1-3-14(20)4-2-12/h1-5,9,23H,6-8,10-11H2.
What are the key properties of 6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one?
6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one has a molecular weight of 349.79 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 71654949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).