3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one

C14H15N3O3 — CID 61151183

IUPAC3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCOc3ccccc3C2)=NN1
InChIInChI=1S/C14H15N3O3/c18-13-6-5-11(15-16-13)14(19)17-7-8-20-12-4-2-1-3-10(12)9-17/h1-4H,5-9H2,(H,16,18)
InChIKeyYGTCCLMBZKYVQZ-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.67
Rot. Bonds1

About 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one

3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 61151183) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID61151183
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCOc3ccccc3C2)=NN1
InChIInChI=1S/C14H15N3O3/c18-13-6-5-11(15-16-13)14(19)17-7-8-20-12-4-2-1-3-10(12)9-17/h1-4H,5-9H2,(H,16,18)
InChIKeyYGTCCLMBZKYVQZ-UHFFFAOYSA-N
XLogP0.67
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one with MolForge

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Related Compounds

2-Methyl-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
CID 71520778
N-[(3-methoxyphenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 3947758
N-[(4-ethoxyphenyl)methyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 4782767
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 34810834
N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanamide
CID 45198333
3-(6-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1,4-dihydropyrazol-5-one
CID 138005286
6-[3-oxo-3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propyl]-4,5-dihydro-3(2H)-pyridazinone
CID 45194149
N-[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide
CID 118755418
1-methyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
CID 24586575
N-[2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
CID 29153250
N-[2-[(2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
CID 29153251
N,1-dimethyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
CID 38259393

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one (CID 61151183) is 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(C(=O)N2CCOc3ccccc3C2)=NN1.
What is the InChIKey of 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is YGTCCLMBZKYVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-13-6-5-11(15-16-13)14(19)17-7-8-20-12-4-2-1-3-10(12)9-17/h1-4H,5-9H2,(H,16,18).
What are the key properties of 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 273.29 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 61151183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).