6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C20H22N4O — CID 133410937

IUPAC6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1ccc(CN2CCOC3CN(c4nc5ccccc5[nH]4)CC32)cc1
InChIInChI=1S/C20H22N4O/c1-2-6-15(7-3-1)12-23-10-11-25-19-14-24(13-18(19)23)20-21-16-8-4-5-9-17(16)22-20/h1-9,18-19H,10-14H2,(H,21,22)
InChIKeyJWWFTZCLHRUEAX-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.65
Rot. Bonds3

About 6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 133410937) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID133410937
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1ccc(CN2CCOC3CN(c4nc5ccccc5[nH]4)CC32)cc1
InChIInChI=1S/C20H22N4O/c1-2-6-15(7-3-1)12-23-10-11-25-19-14-24(13-18(19)23)20-21-16-8-4-5-9-17(16)22-20/h1-9,18-19H,10-14H2,(H,21,22)
InChIKeyJWWFTZCLHRUEAX-UHFFFAOYSA-N
XLogP2.65
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 133410937) is 6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is c1ccc(CN2CCOC3CN(c4nc5ccccc5[nH]4)CC32)cc1.
What is the InChIKey of 6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is JWWFTZCLHRUEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-2-6-15(7-3-1)12-23-10-11-25-19-14-24(13-18(19)23)20-21-16-8-4-5-9-17(16)22-20/h1-9,18-19H,10-14H2,(H,21,22).
What are the key properties of 6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 334.42 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 133410937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).