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

C18H23N5O3 — CID 133362967

IUPAC4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1nn(C)c(N2CC3OCCN(Cc4ccccc4)C3C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O3/c1-13-17(23(24)25)18(20(2)19-13)22-11-15-16(12-22)26-9-8-21(15)10-14-6-4-3-5-7-14/h3-7,15-16H,8-12H2,1-2H3
InChIKeyDNTGLNOXDKYKIJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.73
Rot. Bonds4

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

4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 133362967) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID133362967
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1nn(C)c(N2CC3OCCN(Cc4ccccc4)C3C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O3/c1-13-17(23(24)25)18(20(2)19-13)22-11-15-16(12-22)26-9-8-21(15)10-14-6-4-3-5-7-14/h3-7,15-16H,8-12H2,1-2H3
InChIKeyDNTGLNOXDKYKIJ-UHFFFAOYSA-N
XLogP1.73
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 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) is 4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cc1nn(C)c(N2CC3OCCN(Cc4ccccc4)C3C2)c1[N+](=O)[O-].
What is the InChIKey of 4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is DNTGLNOXDKYKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13-17(23(24)25)18(20(2)19-13)22-11-15-16(12-22)26-9-8-21(15)10-14-6-4-3-5-7-14/h3-7,15-16H,8-12H2,1-2H3.
What are the key properties of 4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 357.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 133362967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).