1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one

C21H27N3O3 — CID 134700820

IUPAC1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H27N3O3/c1-15-19(16(2)27-22-15)8-9-21(25)23-10-11-24-18(12-23)13-26-14-20(24)17-6-4-3-5-7-17/h3-7,18,20H,8-14H2,1-2H3/t18-,20-/m1/s1
InChIKeyBWHUKIQMTIQLGU-UYAOXDASSA-N
MW369.47 g/mol
LogP2.51
Rot. Bonds4

About 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one

1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one (PubChem CID 134700820) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
PubChem CID134700820
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H27N3O3/c1-15-19(16(2)27-22-15)8-9-21(25)23-10-11-24-18(12-23)13-26-14-20(24)17-6-4-3-5-7-17/h3-7,18,20H,8-14H2,1-2H3/t18-,20-/m1/s1
InChIKeyBWHUKIQMTIQLGU-UYAOXDASSA-N
XLogP2.51
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylmorpholin-4-yl)propan-1-one
CID 71707666
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one
CID 94578579
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 75459962
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one
CID 97313178
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 72878121
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
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986731
1-[(3S)-4-acetyl-3-phenylpiperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 125004464
1-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 134711680
1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 110107423
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(2-methylbenzimidazol-1-yl)azetidin-1-yl]propan-1-one
CID 139027517

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The IUPAC name of 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one (CID 134700820) is 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one is Cc1noc(C)c1CCC(=O)N1CCN2[C@@H](COC[C@@H]2c2ccccc2)C1.
What is the InChIKey of 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The InChIKey is BWHUKIQMTIQLGU-UYAOXDASSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-19(16(2)27-22-15)8-9-21(25)23-10-11-24-18(12-23)13-26-14-20(24)17-6-4-3-5-7-17/h3-7,18,20H,8-14H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one has a molecular weight of 369.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one is sourced from PubChem (CID 134700820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).