1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one

C20H20FN5O3 — CID 171630786

IUPAC1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one
SMILESCOc1cc(F)cc(N2CCN(C(=O)c3nn(C)c(=O)c4cnccc34)CC2)c1
InChIInChI=1S/C20H20FN5O3/c1-24-19(27)17-12-22-4-3-16(17)18(23-24)20(28)26-7-5-25(6-8-26)14-9-13(21)10-15(11-14)29-2/h3-4,9-12H,5-8H2,1-2H3
InChIKeyNSSVLTQDXIJAOH-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.44
Rot. Bonds3

About 1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one

1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one (PubChem CID 171630786) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one
PubChem CID171630786
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one
SMILESCOc1cc(F)cc(N2CCN(C(=O)c3nn(C)c(=O)c4cnccc34)CC2)c1
InChIInChI=1S/C20H20FN5O3/c1-24-19(27)17-12-22-4-3-16(17)18(23-24)20(28)26-7-5-25(6-8-26)14-9-13(21)10-15(11-14)29-2/h3-4,9-12H,5-8H2,1-2H3
InChIKeyNSSVLTQDXIJAOH-UHFFFAOYSA-N
XLogP1.44
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxyphenyl)nicotinamide
CID 668900
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 155547147
(6-(4-Fluorophenoxy)pyridin-3-yl)(4-isopropylpiperazin-1-yl)methanone
CID 24771017
(4-Isopropylpiperazin-1-yl)(6-phenoxypyridin-3-yl)methanone
CID 24771245
(4-Cyclopropylpiperazin-1-yl)(6-(4-fluorophenoxy)pyridin-3-yl)methanone
CID 24771417
N-(3-methoxyphenyl)-5-[4-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 164524467
N-(3-Methoxyphenyl)-2-{1-oxo-4-[(pyridin-3-YL)methyl]-1,2-dihydrophthalazin-2-YL}acetamide
CID 9550952
6-[(4-Methoxyphenyl)methyl]-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-5,6-dihydro-1,6-naphthyridin-5-one
CID 16026817
3-[4-(4-Fluorophenyl)piperazine-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-2-methyl-5,6-dihydro-1,6-naphthyridin-5-one
CID 16026853
3-[4-(2-Fluorophenyl)piperazine-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-2-methyl-5,6-dihydro-1,6-naphthyridin-5-one
CID 16026875
N-(3-methoxyphenyl)-2-(6-oxo-3-(pyridin-4-yl)pyridazin-1(6H)-yl)acetamide
CID 16031661
(1-Benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 16323816

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one (CID 171630786) is 1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one is COc1cc(F)cc(N2CCN(C(=O)c3nn(C)c(=O)c4cnccc34)CC2)c1.
What is the InChIKey of 1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one?
The InChIKey is NSSVLTQDXIJAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-24-19(27)17-12-22-4-3-16(17)18(23-24)20(28)26-7-5-25(6-8-26)14-9-13(21)10-15(11-14)29-2/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of 1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one?
1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 397.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoro-5-methoxyphenyl)piperazine-1-carbonyl]-3-methylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 171630786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).