8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one

C21H19FN6O2 — CID 164611835

IUPAC8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one
SMILESCc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n1C
InChIInChI=1S/C21H19FN6O2/c1-11-23-10-17(28(11)2)14-8-25-20(15-9-26-27-21(29)19(14)15)24-7-13-12-5-6-30-18(12)4-3-16(13)22/h3-4,8-10H,5-7H2,1-2H3,(H,24,25)(H,27,29)
InChIKeyRWESYWNGHMFWPZ-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.71
Rot. Bonds4

About 8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one

8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one (PubChem CID 164611835) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one.

Molecular Properties

Compound Name8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one
PubChem CID164611835
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one
SMILESCc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n1C
InChIInChI=1S/C21H19FN6O2/c1-11-23-10-17(28(11)2)14-8-25-20(15-9-26-27-21(29)19(14)15)24-7-13-12-5-6-30-18(12)4-3-16(13)22/h3-4,8-10H,5-7H2,1-2H3,(H,24,25)(H,27,29)
InChIKeyRWESYWNGHMFWPZ-UHFFFAOYSA-N
XLogP2.71
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one?
The IUPAC name of 8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one (CID 164611835) is 8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one.
What is the SMILES notation for 8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one?
The canonical SMILES for 8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one is Cc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n1C.
What is the InChIKey of 8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one?
The InChIKey is RWESYWNGHMFWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-11-23-10-17(28(11)2)14-8-25-20(15-9-26-27-21(29)19(14)15)24-7-13-12-5-6-30-18(12)4-3-16(13)22/h3-4,8-10H,5-7H2,1-2H3,(H,24,25)(H,27,29).
What are the key properties of 8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one?
8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one has a molecular weight of 406.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dimethylimidazol-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one is sourced from PubChem (CID 164611835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).