(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C19H28ClN3O — CID 155765909

IUPAC(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESClc1ccc(C[C@H]2CN3CCOC[C@H]3CN2C2CCNCC2)cc1
InChIInChI=1S/C19H28ClN3O/c20-16-3-1-15(2-4-16)11-18-12-22-9-10-24-14-19(22)13-23(18)17-5-7-21-8-6-17/h1-4,17-19,21H,5-14H2/t18-,19+/m0/s1
InChIKeyZSSUPBFNTFOGNA-RBUKOAKNSA-N
MW349.91 g/mol
LogP2.02
Rot. Bonds3

About (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 155765909) has the molecular formula C19H28ClN3O and a molecular weight of 349.91 g/mol. Its IUPAC name is (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID155765909
Molecular FormulaC19H28ClN3O
Molecular Weight349.91 g/mol
Exact Mass349.19
IUPAC Name(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESClc1ccc(C[C@H]2CN3CCOC[C@H]3CN2C2CCNCC2)cc1
InChIInChI=1S/C19H28ClN3O/c20-16-3-1-15(2-4-16)11-18-12-22-9-10-24-14-19(22)13-23(18)17-5-7-21-8-6-17/h1-4,17-19,21H,5-14H2/t18-,19+/m0/s1
InChIKeyZSSUPBFNTFOGNA-RBUKOAKNSA-N
XLogP2.02
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 155765909) is (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is Clc1ccc(C[C@H]2CN3CCOC[C@H]3CN2C2CCNCC2)cc1.
What is the InChIKey of (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is ZSSUPBFNTFOGNA-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H28ClN3O/c20-16-3-1-15(2-4-16)11-18-12-22-9-10-24-14-19(22)13-23(18)17-5-7-21-8-6-17/h1-4,17-19,21H,5-14H2/t18-,19+/m0/s1.
What are the key properties of (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 349.91 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 155765909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).