N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide

C22H18N4O4 — CID 167897019

IUPACN-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide
SMILESN#Cc1ccc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1
InChIInChI=1S/C22H18N4O4/c23-13-15-2-5-17(6-3-15)24-21(27)14-26-22(28)9-7-18(25-26)16-4-8-19-20(12-16)30-11-1-10-29-19/h2-9,12H,1,10-11,14H2,(H,24,27)
InChIKeyZLJCVRUPJGENAO-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.58
Rot. Bonds4

About N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide

N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 167897019) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide
PubChem CID167897019
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide
SMILESN#Cc1ccc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1
InChIInChI=1S/C22H18N4O4/c23-13-15-2-5-17(6-3-15)24-21(27)14-26-22(28)9-7-18(25-26)16-4-8-19-20(12-16)30-11-1-10-29-19/h2-9,12H,1,10-11,14H2,(H,24,27)
InChIKeyZLJCVRUPJGENAO-UHFFFAOYSA-N
XLogP2.58
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-(tetrazol-1-yl)phenyl]acetamide
CID 3224510
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
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3224491
N-(4-cyanophenyl)-2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetamide
CID 121052176
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 7663979
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-methyl-4-nitrophenyl)acetamide
CID 121051183
N-(1,3-benzodioxol-5-yl)-2-[6-oxo-3-(2,4,5-trimethylphenyl)pyridazin-1-yl]acetamide
CID 7672290

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide (CID 167897019) is N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide is N#Cc1ccc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is ZLJCVRUPJGENAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c23-13-15-2-5-17(6-3-15)24-21(27)14-26-22(28)9-7-18(25-26)16-4-8-19-20(12-16)30-11-1-10-29-19/h2-9,12H,1,10-11,14H2,(H,24,27).
What are the key properties of N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide?
N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 402.41 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 167897019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).