(4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine

C11H15N3O — CID 155139792

IUPAC(4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESNc1ccc2c(c1)OC[C@H]1CNCCN21
InChIInChI=1S/C11H15N3O/c12-8-1-2-10-11(5-8)15-7-9-6-13-3-4-14(9)10/h1-2,5,9,13H,3-4,6-7,12H2/t9-/m1/s1
InChIKeyVWEBLZLNIOUXQR-SECBINFHSA-N
MW205.26 g/mol
LogP0.44
Rot. Bonds

About (4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine

(4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine (PubChem CID 155139792) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is (4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine.

Molecular Properties

Compound Name(4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine
PubChem CID155139792
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name(4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESNc1ccc2c(c1)OC[C@H]1CNCCN21
InChIInChI=1S/C11H15N3O/c12-8-1-2-10-11(5-8)15-7-9-6-13-3-4-14(9)10/h1-2,5,9,13H,3-4,6-7,12H2/t9-/m1/s1
InChIKeyVWEBLZLNIOUXQR-SECBINFHSA-N
XLogP0.44
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine?
The IUPAC name of (4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine (CID 155139792) is (4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine.
What is the SMILES notation for (4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine?
The canonical SMILES for (4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine is Nc1ccc2c(c1)OC[C@H]1CNCCN21.
What is the InChIKey of (4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine?
The InChIKey is VWEBLZLNIOUXQR-SECBINFHSA-N. The full InChI is InChI=1S/C11H15N3O/c12-8-1-2-10-11(5-8)15-7-9-6-13-3-4-14(9)10/h1-2,5,9,13H,3-4,6-7,12H2/t9-/m1/s1.
What are the key properties of (4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine?
(4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine has a molecular weight of 205.26 g/mol, XLogP of 0.44, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine is sourced from PubChem (CID 155139792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).