[(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

C23H23N3O3 — CID 155505083

IUPAC[(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
SMILESO=C(c1ccc(-c2cnco2)cc1)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C23H23N3O3/c27-23(19-8-6-18(7-9-19)22-12-24-16-29-22)25-10-11-26-20(13-25)14-28-15-21(26)17-4-2-1-3-5-17/h1-9,12,16,20-21H,10-11,13-15H2/t20-,21-/m1/s1
InChIKeyIKZIDVNNTAOTMR-NHCUHLMSSA-N
MW389.45 g/mol
LogP3.24
Rot. Bonds3

About [(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

[(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 (PubChem CID 155505083) has the molecular formula C23H23N3O3 and a molecular weight of 389.45 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]-[4-(1,3-oxazol-5-yl)phenyl]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]-[4-(1,3-oxazol-5-yl)phenyl]methanone
PubChem CID155505083
Molecular FormulaC23H23N3O3
Molecular Weight389.45 g/mol
Exact Mass389.17
IUPAC Name[(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
SMILESO=C(c1ccc(-c2cnco2)cc1)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C23H23N3O3/c27-23(19-8-6-18(7-9-19)22-12-24-16-29-22)25-10-11-26-20(13-25)14-28-15-21(26)17-4-2-1-3-5-17/h1-9,12,16,20-21H,10-11,13-15H2/t20-,21-/m1/s1
InChIKeyIKZIDVNNTAOTMR-NHCUHLMSSA-N
XLogP3.24
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.24
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]-[4-(1,3-oxazol-5-yl)phenyl]methanone with MolForge

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Related Compounds

[4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone
CID 138998156
[(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]-(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
(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952551
[(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
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
[(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
N,N-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidine-3-carboxamide
CID 47085209
3-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119257328
[2-(3-bromophenyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 55888696
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

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]-[4-(1,3-oxazol-5-yl)phenyl]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]-[4-(1,3-oxazol-5-yl)phenyl]methanone (CID 155505083) is [(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.
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]-[4-(1,3-oxazol-5-yl)phenyl]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]-[4-(1,3-oxazol-5-yl)phenyl]methanone is O=C(c1ccc(-c2cnco2)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]-[4-(1,3-oxazol-5-yl)phenyl]methanone?
The InChIKey is IKZIDVNNTAOTMR-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-23(19-8-6-18(7-9-19)22-12-24-16-29-22)25-10-11-26-20(13-25)14-28-15-21(26)17-4-2-1-3-5-17/h1-9,12,16,20-21H,10-11,13-15H2/t20-,21-/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]-[4-(1,3-oxazol-5-yl)phenyl]methanone?
[(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 has a molecular weight of 389.45 g/mol, XLogP of 3.24, 3 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]-[4-(1,3-oxazol-5-yl)phenyl]methanone is sourced from PubChem (CID 155505083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).