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

C23H21N5O4 — CID 46907376

IUPAC2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N\NC(=O)Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)c1
InChIInChI=1S/C23H21N5O4/c1-15-21-22(32-27-15)19(12-16-7-4-3-5-8-16)26-28(23(21)30)14-20(29)25-24-13-17-9-6-10-18(11-17)31-2/h3-11,13H,12,14H2,1-2H3,(H,25,29)/b24-13-
InChIKeyNBBHIOZKCRIARI-CFRMEGHHSA-N
MW431.45 g/mol
LogP2.44
Rot. Bonds7

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

2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 46907376) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 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-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
PubChem CID46907376
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N\NC(=O)Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)c1
InChIInChI=1S/C23H21N5O4/c1-15-21-22(32-27-15)19(12-16-7-4-3-5-8-16)26-28(23(21)30)14-20(29)25-24-13-17-9-6-10-18(11-17)31-2/h3-11,13H,12,14H2,1-2H3,(H,25,29)/b24-13-
InChIKeyNBBHIOZKCRIARI-CFRMEGHHSA-N
XLogP2.44
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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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-methoxyphenyl)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-methoxyphenyl)methylideneamino]acetamide (CID 46907376) is 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N\NC(=O)Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)c1.
What is the InChIKey of 2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is NBBHIOZKCRIARI-CFRMEGHHSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-15-21-22(32-27-15)19(12-16-7-4-3-5-8-16)26-28(23(21)30)14-20(29)25-24-13-17-9-6-10-18(11-17)31-2/h3-11,13H,12,14H2,1-2H3,(H,25,29)/b24-13-.
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-methoxyphenyl)methylideneamino]acetamide?
2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 431.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 46907376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).