8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

C17H15FN2O2 — CID 71119298

IUPAC8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(c(-c3cccc(F)c3)[nH]c(=O)c2C#N)CO1
InChIInChI=1S/C17H15FN2O2/c1-17(2)7-12-13(8-19)16(21)20-15(14(12)9-22-17)10-4-3-5-11(18)6-10/h3-6H,7,9H2,1-2H3,(H,20,21)
InChIKeyLBSDZSQQZOSZDB-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.90
Rot. Bonds1

About 8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 71119298) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID71119298
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(c(-c3cccc(F)c3)[nH]c(=O)c2C#N)CO1
InChIInChI=1S/C17H15FN2O2/c1-17(2)7-12-13(8-19)16(21)20-15(14(12)9-22-17)10-4-3-5-11(18)6-10/h3-6H,7,9H2,1-2H3,(H,20,21)
InChIKeyLBSDZSQQZOSZDB-UHFFFAOYSA-N
XLogP2.90
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (CID 71119298) is 8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(c(-c3cccc(F)c3)[nH]c(=O)c2C#N)CO1.
What is the InChIKey of 8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is LBSDZSQQZOSZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c1-17(2)7-12-13(8-19)16(21)20-15(14(12)9-22-17)10-4-3-5-11(18)6-10/h3-6H,7,9H2,1-2H3,(H,20,21).
What are the key properties of 8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 298.32 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-3,3-dimethyl-6-oxo-4,7-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 71119298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).