[(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

C19H24N2O2 — CID 155493269

IUPAC[(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
SMILESO=C(C1CC=CC1)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C19H24N2O2/c22-19(16-8-4-5-9-16)20-10-11-21-17(12-20)13-23-14-18(21)15-6-2-1-3-7-15/h1-7,16-18H,8-14H2/t17-,18-/m1/s1
InChIKeyZVGYNUQIOGPGPC-QZTJIDSGSA-N
MW312.41 g/mol
LogP2.24
Rot. Bonds2

About [(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

[(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 (PubChem CID 155493269) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 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]-cyclopent-3-en-1-ylmethanone.

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]-cyclopent-3-en-1-ylmethanone
PubChem CID155493269
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name[(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
SMILESO=C(C1CC=CC1)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C19H24N2O2/c22-19(16-8-4-5-9-16)20-10-11-21-17(12-20)13-23-14-18(21)15-6-2-1-3-7-15/h1-7,16-18H,8-14H2/t17-,18-/m1/s1
InChIKeyZVGYNUQIOGPGPC-QZTJIDSGSA-N
XLogP2.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 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]-(3,5-difluoro-2-pyridinyl)methanone
CID 155505364
[(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]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 155505083
[(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
(4S,9aR)-8-methylsulfonyl-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134702071
[(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
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155495474
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 134705728
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
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone
CID 176503776
(4S,9aR)-4-phenyl-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;hydrochloride
CID 154919958
(4S,9aR)-8-[(5-ethylthiophen-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134713607

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]-cyclopent-3-en-1-ylmethanone?
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]-cyclopent-3-en-1-ylmethanone (CID 155493269) is [(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.
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]-cyclopent-3-en-1-ylmethanone?
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]-cyclopent-3-en-1-ylmethanone is O=C(C1CC=CC1)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]-cyclopent-3-en-1-ylmethanone?
The InChIKey is ZVGYNUQIOGPGPC-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H24N2O2/c22-19(16-8-4-5-9-16)20-10-11-21-17(12-20)13-23-14-18(21)15-6-2-1-3-7-15/h1-7,16-18H,8-14H2/t17-,18-/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]-cyclopent-3-en-1-ylmethanone?
[(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 has a molecular weight of 312.41 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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]-cyclopent-3-en-1-ylmethanone is sourced from PubChem (CID 155493269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).