N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide

C21H22FN3O3 — CID 99731738

IUPACN-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)n1
InChIInChI=1S/C21H22FN3O3/c1-28-19-10-16(22)4-5-17(19)18-6-7-21(27)25(24-18)12-20(26)23-11-15-9-13-2-3-14(15)8-13/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,23,26)/t13-,14-,15+/m1/s1
InChIKeyJMRNOBAZHCYDSE-KFWWJZLASA-N
MW383.42 g/mol
LogP2.39
Rot. Bonds6

About N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide

N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 99731738) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID99731738
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC NameN-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)n1
InChIInChI=1S/C21H22FN3O3/c1-28-19-10-16(22)4-5-17(19)18-6-7-21(27)25(24-18)12-20(26)23-11-15-9-13-2-3-14(15)8-13/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,23,26)/t13-,14-,15+/m1/s1
InChIKeyJMRNOBAZHCYDSE-KFWWJZLASA-N
XLogP2.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 97266007
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
CID 51044081
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 99731838
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 99731832
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 51044819
4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid
CID 51054302
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3,4,5-trifluorophenyl)acetamide
CID 51054144
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetamide
CID 98230198
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51054764
2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
CID 53370931
2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 53369569
2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one
CID 52901384

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide (CID 99731738) is N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide is COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)n1.
What is the InChIKey of N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is JMRNOBAZHCYDSE-KFWWJZLASA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-28-19-10-16(22)4-5-17(19)18-6-7-21(27)25(24-18)12-20(26)23-11-15-9-13-2-3-14(15)8-13/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,23,26)/t13-,14-,15+/m1/s1.
What are the key properties of N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 383.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 99731738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).