(9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine

C15H21BrN2O — CID 170554890

IUPAC(9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
SMILESCC1(C)CN2CCN(c3ccc(Br)cc3)C[C@@H]2CO1
InChIInChI=1S/C15H21BrN2O/c1-15(2)11-18-8-7-17(9-14(18)10-19-15)13-5-3-12(16)4-6-13/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyYDMBPMZDEQEVAM-CQSZACIVSA-N
MW325.25 g/mol
LogP2.75
Rot. Bonds1

About (9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine

(9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine (PubChem CID 170554890) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is (9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
PubChem CID170554890
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name(9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
SMILESCC1(C)CN2CCN(c3ccc(Br)cc3)C[C@@H]2CO1
InChIInChI=1S/C15H21BrN2O/c1-15(2)11-18-8-7-17(9-14(18)10-19-15)13-5-3-12(16)4-6-13/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyYDMBPMZDEQEVAM-CQSZACIVSA-N
XLogP2.75
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine (CID 170554890) is (9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine is CC1(C)CN2CCN(c3ccc(Br)cc3)C[C@@H]2CO1.
What is the InChIKey of (9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine?
The InChIKey is YDMBPMZDEQEVAM-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-15(2)11-18-8-7-17(9-14(18)10-19-15)13-5-3-12(16)4-6-13/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine?
(9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine has a molecular weight of 325.25 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 170554890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).