[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone

C21H23ClN2O3 — CID 155506207

IUPAC[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H23ClN2O3/c1-26-20-8-7-16(22)11-18(20)21(25)23-9-10-24-17(12-23)13-27-14-19(24)15-5-3-2-4-6-15/h2-8,11,17,19H,9-10,12-14H2,1H3/t17-,19-/m1/s1
InChIKeyUUYOTKYLVIYRAH-IEBWSBKVSA-N
MW386.88 g/mol
LogP3.25
Rot. Bonds3

About [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone

[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone (PubChem CID 155506207) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone
PubChem CID155506207
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H23ClN2O3/c1-26-20-8-7-16(22)11-18(20)21(25)23-9-10-24-17(12-23)13-27-14-19(24)15-5-3-2-4-6-15/h2-8,11,17,19H,9-10,12-14H2,1H3/t17-,19-/m1/s1
InChIKeyUUYOTKYLVIYRAH-IEBWSBKVSA-N
XLogP3.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone with MolForge

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Related Compounds

[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methyl-3-pyridinyl)methanone
CID 134704949
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 155492913
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
[(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
(5-chloro-2-methoxyphenyl)-[4-(5-phenylpyrazolidin-3-yl)piperazin-1-yl]methanone
CID 134088263
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
(5-chloro-2-methoxyphenyl)-[3-(2-methoxyphenoxy)azetidin-1-yl]methanone
CID 70713898
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503

Frequently Asked Questions

What is the IUPAC name of [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone?
The IUPAC name of [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone (CID 155506207) is [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone.
What is the SMILES notation for [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone?
The canonical SMILES for [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone is COc1ccc(Cl)cc1C(=O)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1.
What is the InChIKey of [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone?
The InChIKey is UUYOTKYLVIYRAH-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-26-20-8-7-16(22)11-18(20)21(25)23-9-10-24-17(12-23)13-27-14-19(24)15-5-3-2-4-6-15/h2-8,11,17,19H,9-10,12-14H2,1H3/t17-,19-/m1/s1.
What are the key properties of [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone?
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone has a molecular weight of 386.88 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-chloro-2-methoxyphenyl)methanone is sourced from PubChem (CID 155506207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).