N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide

C21H19N3O4 — CID 55824767

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
SMILESO=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H19N3O4/c25-20(22-16-7-9-18-19(13-16)28-12-4-11-27-18)14-24-21(26)10-8-17(23-24)15-5-2-1-3-6-15/h1-3,5-10,13H,4,11-12,14H2,(H,22,25)
InChIKeyRCGOETJNIQFSMA-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.71
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide (PubChem CID 55824767) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
PubChem CID55824767
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
SMILESO=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H19N3O4/c25-20(22-16-7-9-18-19(13-16)28-12-4-11-27-18)14-24-21(26)10-8-17(23-24)15-5-2-1-3-6-15/h1-3,5-10,13H,4,11-12,14H2,(H,22,25)
InChIKeyRCGOETJNIQFSMA-UHFFFAOYSA-N
XLogP2.71
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
N-(1,3-benzodioxol-5-yl)-2-[3-(3-nitrophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665617
N-(1,3-benzodioxol-5-yl)-2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]acetamide
CID 7659439
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-ethylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6460502
N-(1,3-benzodioxol-5-yl)-2-[6-oxo-3-(2,4,5-trimethylphenyl)pyridazin-1-yl]acetamide
CID 7672290
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-[4-(tetrazol-1-yl)phenyl]acetamide
CID 3224510
N-(1H-indol-5-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 51048931
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41376457
2-(6-oxo-3-phenylpyridazin-1-yl)-N-pyridin-3-ylacetamide
CID 44754046

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide (CID 55824767) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide is O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide?
The InChIKey is RCGOETJNIQFSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-20(22-16-7-9-18-19(13-16)28-12-4-11-27-18)14-24-21(26)10-8-17(23-24)15-5-2-1-3-6-15/h1-3,5-10,13H,4,11-12,14H2,(H,22,25).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide has a molecular weight of 377.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide is sourced from PubChem (CID 55824767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).