3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one

C22H23N3O3 — CID 45194149

IUPAC3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(CCC(=O)N2Cc3ccccc3OC(c3ccccc3)C2)=NN1
InChIInChI=1S/C22H23N3O3/c26-21-12-10-18(23-24-21)11-13-22(27)25-14-17-8-4-5-9-19(17)28-20(15-25)16-6-2-1-3-7-16/h1-9,20H,10-15H2,(H,24,26)
InChIKeyJJSAMRNRKYXNNU-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.20
Rot. Bonds4

About 3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 45194149) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID45194149
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(CCC(=O)N2Cc3ccccc3OC(c3ccccc3)C2)=NN1
InChIInChI=1S/C22H23N3O3/c26-21-12-10-18(23-24-21)11-13-22(27)25-14-17-8-4-5-9-19(17)28-20(15-25)16-6-2-1-3-7-16/h1-9,20H,10-15H2,(H,24,26)
InChIKeyJJSAMRNRKYXNNU-UHFFFAOYSA-N
XLogP3.20
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one (CID 45194149) is 3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(CCC(=O)N2Cc3ccccc3OC(c3ccccc3)C2)=NN1.
What is the InChIKey of 3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is JJSAMRNRKYXNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-21-12-10-18(23-24-21)11-13-22(27)25-14-17-8-4-5-9-19(17)28-20(15-25)16-6-2-1-3-7-16/h1-9,20H,10-15H2,(H,24,26).
What are the key properties of 3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 377.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 45194149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).