(4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine

C12H19N3O — CID 155282968

IUPAC(4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCN1CCN2C3=C(C=C(N)CC3)OC[C@@H]2C1
InChIInChI=1S/C12H19N3O/c1-14-4-5-15-10(7-14)8-16-12-6-9(13)2-3-11(12)15/h6,10H,2-5,7-8,13H2,1H3/t10-/m0/s1
InChIKeyPWTROYBKVHWKEP-JTQLQIEISA-N
MW221.30 g/mol
LogP0.48
Rot. Bonds

About (4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine

(4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (PubChem CID 155282968) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.

Molecular Properties

Compound Name(4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
PubChem CID155282968
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCN1CCN2C3=C(C=C(N)CC3)OC[C@@H]2C1
InChIInChI=1S/C12H19N3O/c1-14-4-5-15-10(7-14)8-16-12-6-9(13)2-3-11(12)15/h6,10H,2-5,7-8,13H2,1H3/t10-/m0/s1
InChIKeyPWTROYBKVHWKEP-JTQLQIEISA-N
XLogP0.48
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The IUPAC name of (4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (CID 155282968) is (4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.
What is the SMILES notation for (4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The canonical SMILES for (4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is CN1CCN2C3=C(C=C(N)CC3)OC[C@@H]2C1.
What is the InChIKey of (4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The InChIKey is PWTROYBKVHWKEP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O/c1-14-4-5-15-10(7-14)8-16-12-6-9(13)2-3-11(12)15/h6,10H,2-5,7-8,13H2,1H3/t10-/m0/s1.
What are the key properties of (4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
(4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine has a molecular weight of 221.30 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3-methyl-2,4,4a,5,9,10-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is sourced from PubChem (CID 155282968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).