N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

C22H22FN3O4 — CID 55774149

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
InChIInChI=1S/C22H22FN3O4/c1-25(13-16-4-8-19-20(12-16)30-11-10-29-19)22(28)18-7-9-21(27)26(24-18)14-15-2-5-17(23)6-3-15/h2-6,8,12H,7,9-11,13-14H2,1H3
InChIKeyYJRNZDQXGNITHG-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.73
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55774149) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID55774149
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
InChIInChI=1S/C22H22FN3O4/c1-25(13-16-4-8-19-20(12-16)30-11-10-29-19)22(28)18-7-9-21(27)26(24-18)14-15-2-5-17(23)6-3-15/h2-6,8,12H,7,9-11,13-14H2,1H3
InChIKeyYJRNZDQXGNITHG-UHFFFAOYSA-N
XLogP2.73
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,1-bis[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55771101
1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
CID 55771218
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55979952
1-benzyl-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60559233
1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55773246
1-benzyl-N-[(4-cyanophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55737990
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55741600
2-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]acetic acid
CID 119136384
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55777377
1-benzyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55738993
N-[2-(3,5-difluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60610295

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 55774149) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is YJRNZDQXGNITHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-25(13-16-4-8-19-20(12-16)30-11-10-29-19)22(28)18-7-9-21(27)26(24-18)14-15-2-5-17(23)6-3-15/h2-6,8,12H,7,9-11,13-14H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55774149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).