(4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C18H23ClN2O3 — CID 134712616

IUPAC(4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESClc1cc2c(cc1CN1CCN3[C@@H](COC[C@@H]3C3CC3)C1)OCO2
InChIInChI=1S/C18H23ClN2O3/c19-15-6-18-17(23-11-24-18)5-13(15)7-20-3-4-21-14(8-20)9-22-10-16(21)12-1-2-12/h5-6,12,14,16H,1-4,7-11H2/t14-,16-/m1/s1
InChIKeyBXTRGEXHUXPQCD-GDBMZVCRSA-N
MW350.85 g/mol
LogP2.36
Rot. Bonds3

About (4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 134712616) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is (4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID134712616
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name(4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESClc1cc2c(cc1CN1CCN3[C@@H](COC[C@@H]3C3CC3)C1)OCO2
InChIInChI=1S/C18H23ClN2O3/c19-15-6-18-17(23-11-24-18)5-13(15)7-20-3-4-21-14(8-20)9-22-10-16(21)12-1-2-12/h5-6,12,14,16H,1-4,7-11H2/t14-,16-/m1/s1
InChIKeyBXTRGEXHUXPQCD-GDBMZVCRSA-N
XLogP2.36
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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

2-[(2S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
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CID 157016573
(4S,9aR)-8-[(4-chloro-1-methylindazol-3-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 154821468
(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
(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)-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
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2-[(2R)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazin-2-yl]ethanol
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1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
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(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
3-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
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1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 134712616) is (4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is Clc1cc2c(cc1CN1CCN3[C@@H](COC[C@@H]3C3CC3)C1)OCO2.
What is the InChIKey of (4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is BXTRGEXHUXPQCD-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c19-15-6-18-17(23-11-24-18)5-13(15)7-20-3-4-21-14(8-20)9-22-10-16(21)12-1-2-12/h5-6,12,14,16H,1-4,7-11H2/t14-,16-/m1/s1.
What are the key properties of (4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 350.85 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 134712616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).