(4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C20H22N4O2 — CID 155918755

IUPAC(4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESc1ccc([C@H]2COC[C@H]3CN(Cc4nc5ncccc5o4)CCN32)cc1
InChIInChI=1S/C20H22N4O2/c1-2-5-15(6-3-1)17-14-25-13-16-11-23(9-10-24(16)17)12-19-22-20-18(26-19)7-4-8-21-20/h1-8,16-17H,9-14H2/t16-,17-/m1/s1
InChIKeyJNZVRQIHDHUZER-IAGOWNOFSA-N
MW350.42 g/mol
LogP2.48
Rot. Bonds3

About (4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 155918755) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID155918755
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESc1ccc([C@H]2COC[C@H]3CN(Cc4nc5ncccc5o4)CCN32)cc1
InChIInChI=1S/C20H22N4O2/c1-2-5-15(6-3-1)17-14-25-13-16-11-23(9-10-24(16)17)12-19-22-20-18(26-19)7-4-8-21-20/h1-8,16-17H,9-14H2/t16-,17-/m1/s1
InChIKeyJNZVRQIHDHUZER-IAGOWNOFSA-N
XLogP2.48
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

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Related Compounds

(4S,9aR)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;dihydrochloride
CID 163334483
(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
2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile
CID 155914642
2-[3-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]phenoxy]ethanol
CID 134705465
4-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 134706855
[(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)-8-methylsulfonyl-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134702071
1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
CID 171907522
[(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
2-[[2-[2-(2-methoxyethyl)tetrazol-5-yl]morpholin-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridine
CID 155916042
(4S,9aR)-8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155909707
(4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134712290

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 155918755) is (4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is c1ccc([C@H]2COC[C@H]3CN(Cc4nc5ncccc5o4)CCN32)cc1.
What is the InChIKey of (4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is JNZVRQIHDHUZER-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-5-15(6-3-1)17-14-25-13-16-11-23(9-10-24(16)17)12-19-22-20-18(26-19)7-4-8-21-20/h1-8,16-17H,9-14H2/t16-,17-/m1/s1.
What are the key properties of (4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 350.42 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-8-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 155918755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).