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

C18H20N4O3 — CID 100876754

IUPAC(4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESO=[N+]([O-])c1cccnc1N1C[C@@H]2OCCN(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C18H20N4O3/c23-22(24)15-7-4-8-19-18(15)21-12-16-17(13-21)25-10-9-20(16)11-14-5-2-1-3-6-14/h1-8,16-17H,9-13H2/t16-,17+/m1/s1
InChIKeyCNFYPUVKXVAZRI-SJORKVTESA-N
MW340.38 g/mol
LogP2.08
Rot. Bonds4

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

(4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 100876754) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID100876754
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESO=[N+]([O-])c1cccnc1N1C[C@@H]2OCCN(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C18H20N4O3/c23-22(24)15-7-4-8-19-18(15)21-12-16-17(13-21)25-10-9-20(16)11-14-5-2-1-3-6-14/h1-8,16-17H,9-13H2/t16-,17+/m1/s1
InChIKeyCNFYPUVKXVAZRI-SJORKVTESA-N
XLogP2.08
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4aR,7aR)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 98793023
(4aR,7aS)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 98873475
(4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97320851
4-benzyl-6-(3-fluoro-2-nitrophenyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133362943
4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133362967
4-benzyl-6-(5-chloropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71970383
4-benzyl-6-(6-ethyl-5-fluoropyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133420207
4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133490506
4-benzyl-6-(4,6-dimethylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71919430
(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile
CID 71970391
3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 124729730

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 100876754) is (4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is O=[N+]([O-])c1cccnc1N1C[C@@H]2OCCN(Cc3ccccc3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is CNFYPUVKXVAZRI-SJORKVTESA-N. The full InChI is InChI=1S/C18H20N4O3/c23-22(24)15-7-4-8-19-18(15)21-12-16-17(13-21)25-10-9-20(16)11-14-5-2-1-3-6-14/h1-8,16-17H,9-13H2/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 340.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 100876754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).