6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile

C18H19N5O — CID 133420208

IUPAC6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3OCCN(Cc4ccccc4)C3C2)nn1
InChIInChI=1S/C18H19N5O/c19-10-15-6-7-18(21-20-15)23-12-16-17(13-23)24-9-8-22(16)11-14-4-2-1-3-5-14/h1-7,16-17H,8-9,11-13H2
InChIKeyBJUOLMCQILJUDH-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.44
Rot. Bonds3

About 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile

6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile (PubChem CID 133420208) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile
PubChem CID133420208
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3OCCN(Cc4ccccc4)C3C2)nn1
InChIInChI=1S/C18H19N5O/c19-10-15-6-7-18(21-20-15)23-12-16-17(13-23)24-9-8-22(16)11-14-4-2-1-3-5-14/h1-7,16-17H,8-9,11-13H2
InChIKeyBJUOLMCQILJUDH-UHFFFAOYSA-N
XLogP1.44
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile?
The IUPAC name of 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile (CID 133420208) is 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile.
What is the SMILES notation for 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile?
The canonical SMILES for 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile is N#Cc1ccc(N2CC3OCCN(Cc4ccccc4)C3C2)nn1.
What is the InChIKey of 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile?
The InChIKey is BJUOLMCQILJUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c19-10-15-6-7-18(21-20-15)23-12-16-17(13-23)24-9-8-22(16)11-14-4-2-1-3-5-14/h1-7,16-17H,8-9,11-13H2.
What are the key properties of 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile?
6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile is sourced from PubChem (CID 133420208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).