(4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine

C14H19ClN2O2 — CID 129164932

IUPAC(4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
SMILESCOC[C@H]1C[C@@H]2CNCCN2c2cccc(Cl)c2O1
InChIInChI=1S/C14H19ClN2O2/c1-18-9-11-7-10-8-16-5-6-17(10)13-4-2-3-12(15)14(13)19-11/h2-4,10-11,16H,5-9H2,1H3/t10-,11-/m1/s1
InChIKeyDFROKMSQLOUIFN-GHMZBOCLSA-N
MW282.77 g/mol
LogP1.92
Rot. Bonds2

About (4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine

(4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine (PubChem CID 129164932) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is (4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine.

Molecular Properties

Compound Name(4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
PubChem CID129164932
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name(4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
SMILESCOC[C@H]1C[C@@H]2CNCCN2c2cccc(Cl)c2O1
InChIInChI=1S/C14H19ClN2O2/c1-18-9-11-7-10-8-16-5-6-17(10)13-4-2-3-12(15)14(13)19-11/h2-4,10-11,16H,5-9H2,1H3/t10-,11-/m1/s1
InChIKeyDFROKMSQLOUIFN-GHMZBOCLSA-N
XLogP1.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine?
The IUPAC name of (4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine (CID 129164932) is (4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine.
What is the SMILES notation for (4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine?
The canonical SMILES for (4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine is COC[C@H]1C[C@@H]2CNCCN2c2cccc(Cl)c2O1.
What is the InChIKey of (4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine?
The InChIKey is DFROKMSQLOUIFN-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-18-9-11-7-10-8-16-5-6-17(10)13-4-2-3-12(15)14(13)19-11/h2-4,10-11,16H,5-9H2,1H3/t10-,11-/m1/s1.
What are the key properties of (4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine?
(4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine has a molecular weight of 282.77 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R)-8-chloro-6-(methoxymethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine is sourced from PubChem (CID 129164932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).