(4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C19H24N2O2 — CID 134712290

IUPAC(4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESc1ccc2oc(CN3CCN4[C@@H](COC[C@@H]4C4CC4)C3)cc2c1
InChIInChI=1S/C19H24N2O2/c1-2-4-19-15(3-1)9-17(23-19)11-20-7-8-21-16(10-20)12-22-13-18(21)14-5-6-14/h1-4,9,14,16,18H,5-8,10-13H2/t16-,18-/m1/s1
InChIKeySBHZBJAXVCRSOM-SJLPKXTDSA-N
MW312.41 g/mol
LogP2.73
Rot. Bonds3

About (4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 134712290) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID134712290
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESc1ccc2oc(CN3CCN4[C@@H](COC[C@@H]4C4CC4)C3)cc2c1
InChIInChI=1S/C19H24N2O2/c1-2-4-19-15(3-1)9-17(23-19)11-20-7-8-21-16(10-20)12-22-13-18(21)14-5-6-14/h1-4,9,14,16,18H,5-8,10-13H2/t16-,18-/m1/s1
InChIKeySBHZBJAXVCRSOM-SJLPKXTDSA-N
XLogP2.73
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

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Related Compounds

(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine
CID 139674632
(4S,9aR)-4-cyclopropyl-8-[(5-ethylthiophen-2-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134711650
(4S,9aR)-4-cyclopropyl-8-[(3-fluoro-2-methylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134710666
(3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol
CID 42196111
(3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660903
(4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134696694
N-[[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241043
4-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914619
(4aS,7aS)-6-(1-benzofuran-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887013
(4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155918299
2-[(2R)-4-(1-benzofuran-2-ylmethyl)-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
CID 100579221
3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914618

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (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) is (4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-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-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is c1ccc2oc(CN3CCN4[C@@H](COC[C@@H]4C4CC4)C3)cc2c1.
What is the InChIKey of (4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is SBHZBJAXVCRSOM-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-2-4-19-15(3-1)9-17(23-19)11-20-7-8-21-16(10-20)12-22-13-18(21)14-5-6-14/h1-4,9,14,16,18H,5-8,10-13H2/t16-,18-/m1/s1.
What are the key properties of (4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 312.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 134712290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).