3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine

C21H17FN4O — CID 176827097

IUPAC3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine
SMILES[C-]#[N+]c1cnc(N2CCc3ncc(Oc4cccc(F)c4)cc3C2)c(C)c1
InChIInChI=1S/C21H17FN4O/c1-14-8-17(23-2)11-25-21(14)26-7-6-20-15(13-26)9-19(12-24-20)27-18-5-3-4-16(22)10-18/h3-5,8-12H,6-7,13H2,1H3
InChIKeyYNOTVACKWALSLI-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.83
Rot. Bonds3

About 3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine

3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine (PubChem CID 176827097) has the molecular formula C21H17FN4O and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine.

Molecular Properties

Compound Name3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine
PubChem CID176827097
Molecular FormulaC21H17FN4O
Molecular Weight360.39 g/mol
Exact Mass360.14
IUPAC Name3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine
SMILES[C-]#[N+]c1cnc(N2CCc3ncc(Oc4cccc(F)c4)cc3C2)c(C)c1
InChIInChI=1S/C21H17FN4O/c1-14-8-17(23-2)11-25-21(14)26-7-6-20-15(13-26)9-19(12-24-20)27-18-5-3-4-16(22)10-18/h3-5,8-12H,6-7,13H2,1H3
InChIKeyYNOTVACKWALSLI-UHFFFAOYSA-N
XLogP4.83
TPSA42.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine?
The IUPAC name of 3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine (CID 176827097) is 3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine.
What is the SMILES notation for 3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine?
The canonical SMILES for 3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine is [C-]#[N+]c1cnc(N2CCc3ncc(Oc4cccc(F)c4)cc3C2)c(C)c1.
What is the InChIKey of 3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine?
The InChIKey is YNOTVACKWALSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O/c1-14-8-17(23-2)11-25-21(14)26-7-6-20-15(13-26)9-19(12-24-20)27-18-5-3-4-16(22)10-18/h3-5,8-12H,6-7,13H2,1H3.
What are the key properties of 3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine?
3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine has a molecular weight of 360.39 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine is sourced from PubChem (CID 176827097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).