(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C144H168N8O24 — CID 158880983

IUPAC(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES[2H]C([2H])([2H])Oc1ccc2c3c1OC1([2H])C(=O)C([2H])([2H])C[C@@]4([2H])[C@H](N(C([2H])([2H])[2H])CC[C@]314)C2([2H])[2H].[2H]C([2H])([2H])Oc1ccc2c3c1OC1([2H])C(=O)C([2H])([2H])C[C@@]4([2H])[C@H](N(C)CC[C@]314)C2([2H])[2H].[2H]C1([2H])C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(ccc(OC)c2OC4([2H])C1=O)C3([2H])[2H].[2H]C1([2H])C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(ccc(OC)c2OC4([2H])C1=O)C3([2H])[2H].[2H]c1c([2H])c(OC([2H])([2H])[2H])c2c3c1C[C@@H]1[C@@H]4CCC(=O)C([2H])(O2)[C@]34CCN1C.[2H]c1c([2H])c(OC([2H])([2H])[2H])c2c3c1C[C@@H]1[C@@H]4CCC(=O)C([2H])(O2)[C@]34CCN1C([2H])([2H])[2H].[2H]c1c([2H])c(OC)c2c3c1C[C@@H]1[C@@H]4CCC(=O)C([2H])(O2)[C@]34CCN1C.[2H]c1c([2H])c(OC)c2c3c1C[C@@H]1[C@@H]4CCC(=O)C([2H])(O2)[C@]34CCN1C([2H])([2H])[2H]
InChIInChI=1S/8C18H21NO3/c8*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h8*3,6,11-12,17H,4-5,7-9H2,1-2H3/t8*11-,12+,17?,18-/m00000000/s1/i1D3,2D3,5D2,9D2,11D,17D;2D3,5D2,9D2,11D,17D;1D3,5D2,9D2,11D,17D;1D3,2D3,3D,6D,17D;5D2,9D2,11D,17D;2D3,3D,6D,17D;1D3,3D,6D,17D;3D,6D,17D
InChIKeyJDAFRCGJMVNPOQ-UBUFYLOUSA-N
MW2455.33 g/mol
LogP15.47
Rot. Bonds16

About (4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 158880983) has the molecular formula C144H168N8O24 and a molecular weight of 2455.33 g/mol. Its IUPAC name is (4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID158880983
Molecular FormulaC144H168N8O24
Molecular Weight2455.33 g/mol
Exact Mass2453.59
IUPAC Name(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES[2H]C([2H])([2H])Oc1ccc2c3c1OC1([2H])C(=O)C([2H])([2H])C[C@@]4([2H])[C@H](N(C([2H])([2H])[2H])CC[C@]314)C2([2H])[2H].[2H]C([2H])([2H])Oc1ccc2c3c1OC1([2H])C(=O)C([2H])([2H])C[C@@]4([2H])[C@H](N(C)CC[C@]314)C2([2H])[2H].[2H]C1([2H])C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(ccc(OC)c2OC4([2H])C1=O)C3([2H])[2H].[2H]C1([2H])C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(ccc(OC)c2OC4([2H])C1=O)C3([2H])[2H].[2H]c1c([2H])c(OC([2H])([2H])[2H])c2c3c1C[C@@H]1[C@@H]4CCC(=O)C([2H])(O2)[C@]34CCN1C.[2H]c1c([2H])c(OC([2H])([2H])[2H])c2c3c1C[C@@H]1[C@@H]4CCC(=O)C([2H])(O2)[C@]34CCN1C([2H])([2H])[2H].[2H]c1c([2H])c(OC)c2c3c1C[C@@H]1[C@@H]4CCC(=O)C([2H])(O2)[C@]34CCN1C.[2H]c1c([2H])c(OC)c2c3c1C[C@@H]1[C@@H]4CCC(=O)C([2H])(O2)[C@]34CCN1C([2H])([2H])[2H]
InChIInChI=1S/8C18H21NO3/c8*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h8*3,6,11-12,17H,4-5,7-9H2,1-2H3/t8*11-,12+,17?,18-/m00000000/s1/i1D3,2D3,5D2,9D2,11D,17D;2D3,5D2,9D2,11D,17D;1D3,5D2,9D2,11D,17D;1D3,2D3,3D,6D,17D;5D2,9D2,11D,17D;2D3,3D,6D,17D;1D3,3D,6D,17D;3D,6D,17D
InChIKeyJDAFRCGJMVNPOQ-UBUFYLOUSA-N
XLogP15.47
TPSA310.16 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002455.33
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Analyze (4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4R,4aR,12bS)-7a-deuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a-deuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a-deuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a-deuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,10,11,13,13-heptadeuterio-9-methoxy-3-methyl-2,4,5,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,10,11,13,13-heptadeuterio-9-methoxy-3-(trideuteriomethyl)-2,4,5,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,10,11,13,13-heptadeuterio-3-methyl-9-(trideuteriomethoxy)-2,4,5,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,10,11,13,13-heptadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 158880956
(4R,4aR,12bS)-7a,10,11,13,13-pentadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666635
(4R,4aR,12bS)-6,6,7a,13,13-pentadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666509
(4R,4aR,12bS)-4a,6,6,7a,10,11-hexadeuterio-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666718
(4R,4aR,12bS)-4a,6,6-trideuterio-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6-trideuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,13,13-trideuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6-trideuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,13,13-trideuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,13,13-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 158880982
(4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666772
(4R,4aR,12bS)-4,4a,6,6,7a,13,13-heptadeuterio-9-methoxy-3-methyl-2,5-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4,4a,6,6,7a,13,13-heptadeuterio-9-methoxy-3-(trideuteriomethyl)-2,5-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4,4a,6,6,7a,13,13-heptadeuterio-3-methyl-9-(trideuteriomethoxy)-2,5-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4,4a,6,6,7a,13,13-heptadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,5-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4,4a,7a,13,13-pentadeuterio-9-methoxy-3-methyl-1,2,5,6-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4,4a,7a,13,13-pentadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,5,6-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4,4a,7a,13,13-pentadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,5,6-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4,4a,7a,13,13-pentadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,5,6-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 158880985
(4R,4aR,12bS)-6,6,7a-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666501
(4R,4aR,12bS)-6,6,7a,13,13-pentadeuterio-9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666436
(4R,4aR,12bS)-6,6,7a,10,11,13,13-heptadeuterio-9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666698
(4R,4aR,12bS)-4a,10,11,13,13-pentadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666519
(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 117065091

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 158880983) is (4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is [2H]C([2H])([2H])Oc1ccc2c3c1OC1([2H])C(=O)C([2H])([2H])C[C@@]4([2H])[C@H](N(C([2H])([2H])[2H])CC[C@]314)C2([2H])[2H].[2H]C([2H])([2H])Oc1ccc2c3c1OC1([2H])C(=O)C([2H])([2H])C[C@@]4([2H])[C@H](N(C)CC[C@]314)C2([2H])[2H].[2H]C1([2H])C[C@@]2([2H])[C@@H]3N(C([2H])([2H])[2H])CC[C@@]24c2c(ccc(OC)c2OC4([2H])C1=O)C3([2H])[2H].[2H]C1([2H])C[C@@]2([2H])[C@@H]3N(C)CC[C@@]24c2c(ccc(OC)c2OC4([2H])C1=O)C3([2H])[2H].[2H]c1c([2H])c(OC([2H])([2H])[2H])c2c3c1C[C@@H]1[C@@H]4CCC(=O)C([2H])(O2)[C@]34CCN1C.[2H]c1c([2H])c(OC([2H])([2H])[2H])c2c3c1C[C@@H]1[C@@H]4CCC(=O)C([2H])(O2)[C@]34CCN1C([2H])([2H])[2H].[2H]c1c([2H])c(OC)c2c3c1C[C@@H]1[C@@H]4CCC(=O)C([2H])(O2)[C@]34CCN1C.[2H]c1c([2H])c(OC)c2c3c1C[C@@H]1[C@@H]4CCC(=O)C([2H])(O2)[C@]34CCN1C([2H])([2H])[2H].
What is the InChIKey of (4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is JDAFRCGJMVNPOQ-UBUFYLOUSA-N. The full InChI is InChI=1S/8C18H21NO3/c8*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h8*3,6,11-12,17H,4-5,7-9H2,1-2H3/t8*11-,12+,17?,18-/m00000000/s1/i1D3,2D3,5D2,9D2,11D,17D;2D3,5D2,9D2,11D,17D;1D3,5D2,9D2,11D,17D;1D3,2D3,3D,6D,17D;5D2,9D2,11D,17D;2D3,3D,6D,17D;1D3,3D,6D,17D;3D,6D,17D.
What are the key properties of (4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 2455.33 g/mol, XLogP of 15.47, 16 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 158880983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).