(4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine

C13H17N3O3 — CID 170552680

IUPAC(4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
SMILESCN1CCN2c3ccc([N+](=O)[O-])cc3COC[C@@H]2C1
InChIInChI=1S/C13H17N3O3/c1-14-4-5-15-12(7-14)9-19-8-10-6-11(16(17)18)2-3-13(10)15/h2-3,6,12H,4-5,7-9H2,1H3/t12-/m0/s1
InChIKeyRZVNRGDVQDBDKQ-LBPRGKRZSA-N
MW263.30 g/mol
LogP1.25
Rot. Bonds1

About (4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine

(4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine (PubChem CID 170552680) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name(4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
PubChem CID170552680
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
SMILESCN1CCN2c3ccc([N+](=O)[O-])cc3COC[C@@H]2C1
InChIInChI=1S/C13H17N3O3/c1-14-4-5-15-12(7-14)9-19-8-10-6-11(16(17)18)2-3-13(10)15/h2-3,6,12H,4-5,7-9H2,1H3/t12-/m0/s1
InChIKeyRZVNRGDVQDBDKQ-LBPRGKRZSA-N
XLogP1.25
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5S)-3-methyl-8-nitro-6'-sulfanylidenespiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,3'-piperidine]-2',4'-dione
CID 58228600
(4'aR,5R)-1,3'-dimethyl-8'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
CID 11897710
[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506352
(1R,6S)-9-(2,4-dinitrophenyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 136585088
3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
CID 57437918
(4'aS,5R)-1,3'-dimethyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 11895045
2-methylidene-5-nitro-1-(oxetan-3-yl)-3H-indole
CID 158449596
3'-methyl-8'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4894712
(4'aR,5R)-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 7305251
1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 4917570
(4'aS)-2,2-dimethyl-8'-nitrospiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 25356854
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059

Frequently Asked Questions

What is the IUPAC name of (4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine?
The IUPAC name of (4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine (CID 170552680) is (4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for (4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine?
The canonical SMILES for (4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine is CN1CCN2c3ccc([N+](=O)[O-])cc3COC[C@@H]2C1.
What is the InChIKey of (4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine?
The InChIKey is RZVNRGDVQDBDKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-14-4-5-15-12(7-14)9-19-8-10-6-11(16(17)18)2-3-13(10)15/h2-3,6,12H,4-5,7-9H2,1H3/t12-/m0/s1.
What are the key properties of (4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine?
(4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine has a molecular weight of 263.30 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3-methyl-9-nitro-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 170552680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).