(4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride

C13H19ClN2O — CID 154919958

IUPAC(4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride
SMILESCl.c1ccc([C@H]2COC[C@H]3CNCCN32)cc1
InChIInChI=1S/C13H18N2O.ClH/c1-2-4-11(5-3-1)13-10-16-9-12-8-14-6-7-15(12)13;/h1-5,12-14H,6-10H2;1H/t12-,13-;/m1./s1
InChIKeyKVDFLIRJWOTFND-OJERSXHUSA-N
MW254.76 g/mol
LogP1.45
Rot. Bonds1

About (4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride

(4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride (PubChem CID 154919958) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is (4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride
PubChem CID154919958
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name(4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride
SMILESCl.c1ccc([C@H]2COC[C@H]3CNCCN32)cc1
InChIInChI=1S/C13H18N2O.ClH/c1-2-4-11(5-3-1)13-10-16-9-12-8-14-6-7-15(12)13;/h1-5,12-14H,6-10H2;1H/t12-,13-;/m1./s1
InChIKeyKVDFLIRJWOTFND-OJERSXHUSA-N
XLogP1.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclobutyl-2-phenylpiperazine
CID 64931514
1-(3,5-dimethylcyclohexyl)-2-phenylpiperazine
CID 64930739
1-(1-methylpiperidin-4-yl)-2-phenylpiperazine
CID 64936522
3-(2-phenylpyrrolidin-1-yl)azepane
CID 114218538
(4S,9aR)-8-methylsulfonyl-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134702071
1-(3-methylcyclohexyl)-2-phenylpiperazine
CID 64938818
trimethyl-[(2-phenylpiperazin-1-yl)methyl]silane
CID 10444724
1-(oxan-4-ylmethyl)-2-phenylpiperazine
CID 64834544
4-(2-phenylazetidin-1-yl)piperidine
CID 59511179
(4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride
CID 163334483
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-cyclopent-3-en-1-ylmethanone
CID 155493269
1-(2-bicyclo[2.2.1]heptanyl)-2-phenylpiperazine
CID 64931531

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride?
The IUPAC name of (4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride (CID 154919958) is (4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride.
What is the SMILES notation for (4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride?
The canonical SMILES for (4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride is Cl.c1ccc([C@H]2COC[C@H]3CNCCN32)cc1.
What is the InChIKey of (4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride?
The InChIKey is KVDFLIRJWOTFND-OJERSXHUSA-N. The full InChI is InChI=1S/C13H18N2O.ClH/c1-2-4-11(5-3-1)13-10-16-9-12-8-14-6-7-15(12)13;/h1-5,12-14H,6-10H2;1H/t12-,13-;/m1./s1.
What are the key properties of (4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride?
(4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride has a molecular weight of 254.76 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride is sourced from PubChem (CID 154919958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).