(9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C13H17BrN2O — CID 170554889

IUPAC(9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESBrc1ccc(N2CCN3CCOC[C@@H]3C2)cc1
InChIInChI=1S/C13H17BrN2O/c14-11-1-3-12(4-2-11)16-6-5-15-7-8-17-10-13(15)9-16/h1-4,13H,5-10H2/t13-/m0/s1
InChIKeyYWOGCXODFCRLKH-ZDUSSCGKSA-N
MW297.20 g/mol
LogP1.97
Rot. Bonds1

About (9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 170554889) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID170554889
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESBrc1ccc(N2CCN3CCOC[C@@H]3C2)cc1
InChIInChI=1S/C13H17BrN2O/c14-11-1-3-12(4-2-11)16-6-5-15-7-8-17-10-13(15)9-16/h1-4,13H,5-10H2/t13-/m0/s1
InChIKeyYWOGCXODFCRLKH-ZDUSSCGKSA-N
XLogP1.97
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(9aS)-8-(4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 171622300
[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]phenyl]boronic acid
CID 175486235
(9aR)-8-(4-bromophenyl)-3,3-dimethyl-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine
CID 170554890
8-(2,3-dihydro-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 123638676
3-(4-bromophenyl)-1,3-oxazolidine
CID 150695273
(9aS)-8-(6-chloropyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 138543962
(3R)-4-(4-bromophenyl)-3-methylmorpholine
CID 134252905
(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 161070530
2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-nitrobenzaldehyde
CID 122652817
(9aR)-8-(2-phenylmethoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 171782007
1-(4-bromophenyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)ethanone
CID 63170407
2-amino-5-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
CID 63174659

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 170554889) is (9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is Brc1ccc(N2CCN3CCOC[C@@H]3C2)cc1.
What is the InChIKey of (9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is YWOGCXODFCRLKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17BrN2O/c14-11-1-3-12(4-2-11)16-6-5-15-7-8-17-10-13(15)9-16/h1-4,13H,5-10H2/t13-/m0/s1.
What are the key properties of (9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 297.20 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-(4-bromophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 170554889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).