[(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate

C22H25NO5 — CID 14595366

IUPAC[(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate
SMILESCOc1cc2c(cc1OC)[C@H]1[C@@H](COC(=O)c3ccccc3)COCN1CC2
InChIInChI=1S/C22H25NO5/c1-25-19-10-16-8-9-23-14-27-12-17(21(23)18(16)11-20(19)26-2)13-28-22(24)15-6-4-3-5-7-15/h3-7,10-11,17,21H,8-9,12-14H2,1-2H3/t17-,21-/m1/s1
InChIKeyXKWKUYPUNZEJMB-DYESRHJHSA-N
MW383.44 g/mol
LogP3.06
Rot. Bonds5

About [(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate

[(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate (PubChem CID 14595366) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate
PubChem CID14595366
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate
SMILESCOc1cc2c(cc1OC)[C@H]1[C@@H](COC(=O)c3ccccc3)COCN1CC2
InChIInChI=1S/C22H25NO5/c1-25-19-10-16-8-9-23-14-27-12-17(21(23)18(16)11-20(19)26-2)13-28-22(24)15-6-4-3-5-7-15/h3-7,10-11,17,21H,8-9,12-14H2,1-2H3/t17-,21-/m1/s1
InChIKeyXKWKUYPUNZEJMB-DYESRHJHSA-N
XLogP3.06
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate?
The IUPAC name of [(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate (CID 14595366) is [(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate.
What is the SMILES notation for [(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate?
The canonical SMILES for [(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate is COc1cc2c(cc1OC)[C@H]1[C@@H](COC(=O)c3ccccc3)COCN1CC2.
What is the InChIKey of [(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate?
The InChIKey is XKWKUYPUNZEJMB-DYESRHJHSA-N. The full InChI is InChI=1S/C22H25NO5/c1-25-19-10-16-8-9-23-14-27-12-17(21(23)18(16)11-20(19)26-2)13-28-22(24)15-6-4-3-5-7-15/h3-7,10-11,17,21H,8-9,12-14H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of [(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate?
[(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate has a molecular weight of 383.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,11bR)-9,10-dimethoxy-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinolin-1-yl]methyl benzoate is sourced from PubChem (CID 14595366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).