2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide

C21H17N7O4 — CID 3224510

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
SMILESO=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C21H17N7O4/c29-20(23-15-2-4-16(5-3-15)28-13-22-25-26-28)12-27-21(30)8-6-17(24-27)14-1-7-18-19(11-14)32-10-9-31-18/h1-8,11,13H,9-10,12H2,(H,23,29)
InChIKeyVXIRIIPLAJRAFB-UHFFFAOYSA-N
MW431.41 g/mol
LogP1.30
Rot. Bonds5

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide (PubChem CID 3224510) has the molecular formula C21H17N7O4 and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
PubChem CID3224510
Molecular FormulaC21H17N7O4
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
SMILESO=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C21H17N7O4/c29-20(23-15-2-4-16(5-3-15)28-13-22-25-26-28)12-27-21(30)8-6-17(24-27)14-1-7-18-19(11-14)32-10-9-31-18/h1-8,11,13H,9-10,12H2,(H,23,29)
InChIKeyVXIRIIPLAJRAFB-UHFFFAOYSA-N
XLogP1.30
TPSA126.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide
CID 167897019
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41376457
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 121051298
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 23612570
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55824767
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3224491
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-(tetrazol-1-yl)benzamide
CID 4802425
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(tetrazol-1-yl)anilino]propanamide
CID 4804176
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 121051681
N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665617
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 7663979

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide (CID 3224510) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide is O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc(-n2cnnn2)cc1.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide?
The InChIKey is VXIRIIPLAJRAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O4/c29-20(23-15-2-4-16(5-3-15)28-13-22-25-26-28)12-27-21(30)8-6-17(24-27)14-1-7-18-19(11-14)32-10-9-31-18/h1-8,11,13H,9-10,12H2,(H,23,29).
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide has a molecular weight of 431.41 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-[4-(tetrazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 3224510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).