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

C18H18FNO3 — CID 91636504

IUPAC2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CC=C(c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C18H18FNO3/c1-12-10-16(21)18(22)17(23-12)11-20-8-6-14(7-9-20)13-2-4-15(19)5-3-13/h2-6,10,22H,7-9,11H2,1H3
InChIKeyQHOKNMCFNHOWDI-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.08
Rot. Bonds3

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

2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 91636504) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID91636504
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CC=C(c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C18H18FNO3/c1-12-10-16(21)18(22)17(23-12)11-20-8-6-14(7-9-20)13-2-4-15(19)5-3-13/h2-6,10,22H,7-9,11H2,1H3
InChIKeyQHOKNMCFNHOWDI-UHFFFAOYSA-N
XLogP3.08
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (CID 91636504) is 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CC=C(c3ccc(F)cc3)CC2)o1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is QHOKNMCFNHOWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-10-16(21)18(22)17(23-12)11-20-8-6-14(7-9-20)13-2-4-15(19)5-3-13/h2-6,10,22H,7-9,11H2,1H3.
What are the key properties of 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 315.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 91636504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).