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

C19H20N4O — CID 71970391

IUPAC6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3OCCN(Cc4ccccc4)C3C2)nc1
InChIInChI=1S/C19H20N4O/c20-10-16-6-7-19(21-11-16)23-13-17-18(14-23)24-9-8-22(17)12-15-4-2-1-3-5-15/h1-7,11,17-18H,8-9,12-14H2
InChIKeyTZJZMUHFRLOCKJ-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.04
Rot. Bonds3

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

6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile (PubChem CID 71970391) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile
PubChem CID71970391
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3OCCN(Cc4ccccc4)C3C2)nc1
InChIInChI=1S/C19H20N4O/c20-10-16-6-7-19(21-11-16)23-13-17-18(14-23)24-9-8-22(17)12-15-4-2-1-3-5-15/h1-7,11,17-18H,8-9,12-14H2
InChIKeyTZJZMUHFRLOCKJ-UHFFFAOYSA-N
XLogP2.04
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile (CID 71970391) is 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-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)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile is N#Cc1ccc(N2CC3OCCN(Cc4ccccc4)C3C2)nc1.
What is the InChIKey of 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile?
The InChIKey is TZJZMUHFRLOCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c20-10-16-6-7-19(21-11-16)23-13-17-18(14-23)24-9-8-22(17)12-15-4-2-1-3-5-15/h1-7,11,17-18H,8-9,12-14H2.
What are the key properties of 6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile?
6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile has a molecular weight of 320.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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)pyridine-3-carbonitrile is sourced from PubChem (CID 71970391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).