[(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

C22H24N2O4 — CID 155492913

IUPAC[(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
SMILESO=C(c1cccc2c1OCCO2)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C22H24N2O4/c25-22(18-7-4-8-20-21(18)28-12-11-27-20)23-9-10-24-17(13-23)14-26-15-19(24)16-5-2-1-3-6-16/h1-8,17,19H,9-15H2/t17-,19-/m1/s1
InChIKeyCMVCRXCEQHYFBE-IEBWSBKVSA-N
MW380.44 g/mol
LogP2.36
Rot. Bonds2

About [(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

[(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 (PubChem CID 155492913) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 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]-(2,3-dihydro-1,4-benzodioxin-5-yl)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]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
PubChem CID155492913
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[(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
SMILESO=C(c1cccc2c1OCCO2)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C22H24N2O4/c25-22(18-7-4-8-20-21(18)28-12-11-27-20)23-9-10-24-17(13-23)14-26-15-19(24)16-5-2-1-3-6-16/h1-8,17,19H,9-15H2/t17-,19-/m1/s1
InChIKeyCMVCRXCEQHYFBE-IEBWSBKVSA-N
XLogP2.36
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 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
[(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
[(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
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
2,3-dihydro-1,4-benzodioxin-5-yl-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 52537836
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 155505364
3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one
CID 170505702
2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997730
2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 169416771
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 155505083
2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
CID 91819170

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]-(2,3-dihydro-1,4-benzodioxin-5-yl)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]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (CID 155492913) is [(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.
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]-(2,3-dihydro-1,4-benzodioxin-5-yl)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]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is O=C(c1cccc2c1OCCO2)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]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The InChIKey is CMVCRXCEQHYFBE-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-22(18-7-4-8-20-21(18)28-12-11-27-20)23-9-10-24-17(13-23)14-26-15-19(24)16-5-2-1-3-6-16/h1-8,17,19H,9-15H2/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]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
[(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 has a molecular weight of 380.44 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is sourced from PubChem (CID 155492913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).