[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

C20H24N4O2 — CID 155919413

IUPAC[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C20H24N4O2/c25-20(17-4-2-1-3-16(17)19-21-7-8-22-19)23-9-10-24-15(11-23)12-26-13-18(24)14-5-6-14/h1-4,7-8,14-15,18H,5-6,9-13H2,(H,21,22)/t15-,18-/m1/s1
InChIKeyYSYGQLSBTHUHDC-CRAIPNDOSA-N
MW352.44 g/mol
LogP2.01
Rot. Bonds3

About [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (PubChem CID 155919413) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
PubChem CID155919413
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1
InChIInChI=1S/C20H24N4O2/c25-20(17-4-2-1-3-16(17)19-21-7-8-22-19)23-9-10-24-15(11-23)12-26-13-18(24)14-5-6-14/h1-4,7-8,14-15,18H,5-6,9-13H2,(H,21,22)/t15-,18-/m1/s1
InChIKeyYSYGQLSBTHUHDC-CRAIPNDOSA-N
XLogP2.01
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[2-(1H-imidazol-2-yl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 133138018
(2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid
CID 95206001
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1-benzothiophen-3-yl)methanone
CID 134701680
ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45209348
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methoxyquinolin-4-yl)methanone
CID 134701449
[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 163308493
2-[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-8-fluoro-1H-quinolin-4-one
CID 134699805
[2-(1H-imidazol-2-yl)phenyl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 95542984
[2-(1H-imidazol-2-yl)phenyl]-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 56867799
[2-(1H-imidazol-2-yl)phenyl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 72861795
bis[2-(1H-imidazol-2-yl)phenyl]methanone
CID 57133504
[(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

Frequently Asked Questions

What is the IUPAC name of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The IUPAC name of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (CID 155919413) is [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The canonical SMILES for [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is O=C(c1ccccc1-c1ncc[nH]1)N1CCN2[C@@H](COC[C@@H]2C2CC2)C1.
What is the InChIKey of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The InChIKey is YSYGQLSBTHUHDC-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-20(17-4-2-1-3-16(17)19-21-7-8-22-19)23-9-10-24-15(11-23)12-26-13-18(24)14-5-6-14/h1-4,7-8,14-15,18H,5-6,9-13H2,(H,21,22)/t15-,18-/m1/s1.
What are the key properties of [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone has a molecular weight of 352.44 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is sourced from PubChem (CID 155919413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).