1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

C18H19FN5O3+ — CID 118038047

IUPAC1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOC(OC)c1ccc2c(n1)[N+](C(N)=O)(c1cc(F)c(C#N)cn1)CCC2
InChIInChI=1S/C18H18FN5O3/c1-26-17(27-2)14-6-5-11-4-3-7-24(18(21)25,16(11)23-14)15-8-13(19)12(9-20)10-22-15/h5-6,8,10,17H,3-4,7H2,1-2H3,(H-,21,25)/p+1
InChIKeyOSIKUADXHWAXGO-UHFFFAOYSA-O
MW372.38 g/mol
LogP2.44
Rot. Bonds4

About 1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (PubChem CID 118038047) has the molecular formula C18H19FN5O3+ and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
PubChem CID118038047
Molecular FormulaC18H19FN5O3+
Molecular Weight372.38 g/mol
Exact Mass372.15
IUPAC Name1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOC(OC)c1ccc2c(n1)[N+](C(N)=O)(c1cc(F)c(C#N)cn1)CCC2
InChIInChI=1S/C18H18FN5O3/c1-26-17(27-2)14-6-5-11-4-3-7-24(18(21)25,16(11)23-14)15-8-13(19)12(9-20)10-22-15/h5-6,8,10,17H,3-4,7H2,1-2H3,(H-,21,25)/p+1
InChIKeyOSIKUADXHWAXGO-UHFFFAOYSA-O
XLogP2.44
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The IUPAC name of 1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (CID 118038047) is 1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.
What is the SMILES notation for 1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The canonical SMILES for 1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is COC(OC)c1ccc2c(n1)[N+](C(N)=O)(c1cc(F)c(C#N)cn1)CCC2.
What is the InChIKey of 1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The InChIKey is OSIKUADXHWAXGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18FN5O3/c1-26-17(27-2)14-6-5-11-4-3-7-24(18(21)25,16(11)23-14)15-8-13(19)12(9-20)10-22-15/h5-6,8,10,17H,3-4,7H2,1-2H3,(H-,21,25)/p+1.
What are the key properties of 1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-4-fluoro-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is sourced from PubChem (CID 118038047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).