(4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C18H22N4O2 — CID 97320851

IUPAC(4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCOc1nccnc1N1C[C@H]2OCCN(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C18H22N4O2/c1-23-18-17(19-7-8-20-18)22-12-15-16(13-22)24-10-9-21(15)11-14-5-3-2-4-6-14/h2-8,15-16H,9-13H2,1H3/t15-,16+/m0/s1
InChIKeyBHJSKUXAEAXLOB-JKSUJKDBSA-N
MW326.40 g/mol
LogP1.57
Rot. Bonds4

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

(4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97320851) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97320851
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCOc1nccnc1N1C[C@H]2OCCN(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C18H22N4O2/c1-23-18-17(19-7-8-20-18)22-12-15-16(13-22)24-10-9-21(15)11-14-5-3-2-4-6-14/h2-8,15-16H,9-13H2,1H3/t15-,16+/m0/s1
InChIKeyBHJSKUXAEAXLOB-JKSUJKDBSA-N
XLogP1.57
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97320851) is (4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is COc1nccnc1N1C[C@H]2OCCN(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of (4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is BHJSKUXAEAXLOB-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-23-18-17(19-7-8-20-18)22-12-15-16(13-22)24-10-9-21(15)11-14-5-3-2-4-6-14/h2-8,15-16H,9-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of (4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 326.40 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97320851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).