2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide

C23H24N4O3 — CID 131947613

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)NCCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C23H24N4O3/c28-22(17-26-14-15-30-21-9-5-4-8-19(21)16-26)24-12-13-27-23(29)11-10-20(25-27)18-6-2-1-3-7-18/h1-11H,12-17H2,(H,24,28)
InChIKeyIUYFYLGVRRJGRQ-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.92
Rot. Bonds6

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide (PubChem CID 131947613) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
PubChem CID131947613
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)NCCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C23H24N4O3/c28-22(17-26-14-15-30-21-9-5-4-8-19(21)16-26)24-12-13-27-23(29)11-10-20(25-27)18-6-2-1-3-7-18/h1-11H,12-17H2,(H,24,28)
InChIKeyIUYFYLGVRRJGRQ-UHFFFAOYSA-N
XLogP1.92
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-morpholin-4-ylethyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 5053341
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
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2-(3-methyl-6-oxopyridazin-1-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121033306
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050358
2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 4582591
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CID 72905394
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
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2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]acetamide
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N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)acetamide
CID 90517413
N-[2-oxo-2-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylamino]ethyl]benzamide
CID 121033287
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 97147749
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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide (CID 131947613) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide is O=C(CN1CCOc2ccccc2C1)NCCn1nc(-c2ccccc2)ccc1=O.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide?
The InChIKey is IUYFYLGVRRJGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c28-22(17-26-14-15-30-21-9-5-4-8-19(21)16-26)24-12-13-27-23(29)11-10-20(25-27)18-6-2-1-3-7-18/h1-11H,12-17H2,(H,24,28).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide has a molecular weight of 404.47 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 131947613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).