7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one

C28H34FN5O2 — CID 168998696

IUPAC7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one
SMILESCOCc1cc(=O)n2c(n1)C=C(C)C(N1CCc3ncc(/C(C=C(C)C)=C(C)/C=C(\C)F)cc3C1)N2
InChIInChI=1S/C28H34FN5O2/c1-17(2)9-24(18(3)10-20(5)29)21-12-22-15-33(8-7-25(22)30-14-21)28-19(4)11-26-31-23(16-36-6)13-27(35)34(26)32-28/h9-14,28,32H,7-8,15-16H2,1-6H3/b20-10+,24-18+
InChIKeyPEDXHEIOMOIGMR-YUWVQUFNSA-N
MW491.61 g/mol
LogP4.74
Rot. Bonds6

About 7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one

7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one (PubChem CID 168998696) has the molecular formula C28H34FN5O2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one
PubChem CID168998696
Molecular FormulaC28H34FN5O2
Molecular Weight491.61 g/mol
Exact Mass491.27
IUPAC Name7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one
SMILESCOCc1cc(=O)n2c(n1)C=C(C)C(N1CCc3ncc(/C(C=C(C)C)=C(C)/C=C(\C)F)cc3C1)N2
InChIInChI=1S/C28H34FN5O2/c1-17(2)9-24(18(3)10-20(5)29)21-12-22-15-33(8-7-25(22)30-14-21)28-19(4)11-26-31-23(16-36-6)13-27(35)34(26)32-28/h9-14,28,32H,7-8,15-16H2,1-6H3/b20-10+,24-18+
InChIKeyPEDXHEIOMOIGMR-YUWVQUFNSA-N
XLogP4.74
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one (CID 168998696) is 7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one is COCc1cc(=O)n2c(n1)C=C(C)C(N1CCc3ncc(/C(C=C(C)C)=C(C)/C=C(\C)F)cc3C1)N2.
What is the InChIKey of 7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
The InChIKey is PEDXHEIOMOIGMR-YUWVQUFNSA-N. The full InChI is InChI=1S/C28H34FN5O2/c1-17(2)9-24(18(3)10-20(5)29)21-12-22-15-33(8-7-25(22)30-14-21)28-19(4)11-26-31-23(16-36-6)13-27(35)34(26)32-28/h9-14,28,32H,7-8,15-16H2,1-6H3/b20-10+,24-18+.
What are the key properties of 7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one has a molecular weight of 491.61 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(4E,6E)-7-fluoro-2,5-dimethylocta-2,4,6-trien-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methoxymethyl)-8-methyl-6,7-dihydropyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 168998696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).