2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide

C22H18BrN5O3 — CID 46907582

IUPAC2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide
SMILESCc1noc2c(Cc3ccccc3)nn(CC(=O)N/N=C\c3cccc(Br)c3)c(=O)c12
InChIInChI=1S/C22H18BrN5O3/c1-14-20-21(31-27-14)18(11-15-6-3-2-4-7-15)26-28(22(20)30)13-19(29)25-24-12-16-8-5-9-17(23)10-16/h2-10,12H,11,13H2,1H3,(H,25,29)/b24-12-
InChIKeyMRIFTMWNEFXOPD-MSXFZWOLSA-N
MW480.32 g/mol
LogP3.20
Rot. Bonds6

About 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide

2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide (PubChem CID 46907582) has the molecular formula C22H18BrN5O3 and a molecular weight of 480.32 g/mol. Its IUPAC name is 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide
PubChem CID46907582
Molecular FormulaC22H18BrN5O3
Molecular Weight480.32 g/mol
Exact Mass479.06
IUPAC Name2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide
SMILESCc1noc2c(Cc3ccccc3)nn(CC(=O)N/N=C\c3cccc(Br)c3)c(=O)c12
InChIInChI=1S/C22H18BrN5O3/c1-14-20-21(31-27-14)18(11-15-6-3-2-4-7-15)26-28(22(20)30)13-19(29)25-24-12-16-8-5-9-17(23)10-16/h2-10,12H,11,13H2,1H3,(H,25,29)/b24-12-
InChIKeyMRIFTMWNEFXOPD-MSXFZWOLSA-N
XLogP3.20
TPSA102.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 46907376
2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 46907378
N-[(E)-(3-bromophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 6887625
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
N-[(3-bromophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 5235899
N,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341
N-(benzylideneamino)-2-(5-methylpyrazol-1-yl)acetamide
CID 840866
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19661509
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 98005141
N-[(E)-(3-bromophenyl)methylideneamino]-2-hydroxyacetamide
CID 5334797
N'-[(Z)-(3-bromophenyl)methylideneamino]-N-methylhexanediamide
CID 6056765
2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide
CID 791925

Frequently Asked Questions

What is the IUPAC name of 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide (CID 46907582) is 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide is Cc1noc2c(Cc3ccccc3)nn(CC(=O)N/N=C\c3cccc(Br)c3)c(=O)c12.
What is the InChIKey of 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide?
The InChIKey is MRIFTMWNEFXOPD-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H18BrN5O3/c1-14-20-21(31-27-14)18(11-15-6-3-2-4-7-15)26-28(22(20)30)13-19(29)25-24-12-16-8-5-9-17(23)10-16/h2-10,12H,11,13H2,1H3,(H,25,29)/b24-12-.
What are the key properties of 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide?
2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide has a molecular weight of 480.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide is sourced from PubChem (CID 46907582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).