N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide

C22H20FN3O4 — CID 9291779

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCc2ccc3c(c2)OCCO3)nn1-c1ccccc1F
InChIInChI=1S/C22H20FN3O4/c1-14-12-18(27)21(25-26(14)17-5-3-2-4-16(17)23)22(28)24-9-8-15-6-7-19-20(13-15)30-11-10-29-19/h2-7,12-13H,8-11H2,1H3,(H,24,28)
InChIKeyJSZJARSRHRASST-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.42
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide (PubChem CID 9291779) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
PubChem CID9291779
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCc2ccc3c(c2)OCCO3)nn1-c1ccccc1F
InChIInChI=1S/C22H20FN3O4/c1-14-12-18(27)21(25-26(14)17-5-3-2-4-16(17)23)22(28)24-9-8-15-6-7-19-20(13-15)30-11-10-29-19/h2-7,12-13H,8-11H2,1H3,(H,24,28)
InChIKeyJSZJARSRHRASST-UHFFFAOYSA-N
XLogP2.42
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluorophenyl)-6-methyl-N-(3-methylbutyl)-4-oxopyridazine-3-carboxamide
CID 26689309
1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 24503215
1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]pyridazine-3-carboxamide
CID 55750161
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 55414588
1-(2-fluorophenyl)-6-methyl-4-oxo-N-(2-phenylsulfanylethyl)pyridazine-3-carboxamide
CID 8529544
1-(2-fluorophenyl)-6-methyl-4-oxo-N-prop-2-enylpyridazine-3-carboxamide
CID 9076740
1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-oxo-2-(propylamino)ethyl]pyridazine-3-carboxamide
CID 9092438
1-(2-fluorophenyl)-6-methyl-4-oxo-N-(2-piperazin-1-ylethyl)pyridazine-3-carboxamide;hydrochloride
CID 119447197
1-(2-fluorophenyl)-6-methyl-N-[2-(methylamino)propyl]-4-oxopyridazine-3-carboxamide
CID 120827965
1-(2-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-6-methyl-4-oxopyridazine-3-carbohydrazide
CID 9091973
1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]pyridazine-3-carboxamide
CID 55545731
1-(2-fluorophenyl)-6-methyl-N-[4-(N-methylanilino)butyl]-4-oxopyridazine-3-carboxamide
CID 60566526

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide (CID 9291779) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NCCc2ccc3c(c2)OCCO3)nn1-c1ccccc1F.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The InChIKey is JSZJARSRHRASST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-14-12-18(27)21(25-26(14)17-5-3-2-4-16(17)23)22(28)24-9-8-15-6-7-19-20(13-15)30-11-10-29-19/h2-7,12-13H,8-11H2,1H3,(H,24,28).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 9291779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).