(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride

C17H20ClNO3 — CID 117065159

IUPAC(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
SMILESCl.[2H]C([2H])([2H])Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)NCC[C@]314
InChIInChI=1S/C17H19NO3.ClH/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16;/h2,5,10-11,16,18H,3-4,6-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1/i1D3;
InChIKeyIQVZQPJFFRBEHK-PPYOUCNTSA-N
MW324.82 g/mol
LogP2.01
Rot. Bonds2

About (4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride

(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride (PubChem CID 117065159) has the molecular formula C17H20ClNO3 and a molecular weight of 324.82 g/mol. Its IUPAC name is (4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride.

Molecular Properties

Compound Name(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
PubChem CID117065159
Molecular FormulaC17H20ClNO3
Molecular Weight324.82 g/mol
Exact Mass324.13
IUPAC Name(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
SMILESCl.[2H]C([2H])([2H])Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)NCC[C@]314
InChIInChI=1S/C17H19NO3.ClH/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16;/h2,5,10-11,16,18H,3-4,6-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1/i1D3;
InChIKeyIQVZQPJFFRBEHK-PPYOUCNTSA-N
XLogP2.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride with MolForge

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Related Compounds

(4R,7aR,12bS)-9-hydroxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59808648
(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
(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 134301591
7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;9-methoxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 161353958
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078
(7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118083842
(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917445
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4R,4aR,12bS)-4,6,6-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4a,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666921
(4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 174477423

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride?
The IUPAC name of (4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride (CID 117065159) is (4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride.
What is the SMILES notation for (4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride?
The canonical SMILES for (4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride is Cl.[2H]C([2H])([2H])Oc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)NCC[C@]314.
What is the InChIKey of (4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride?
The InChIKey is IQVZQPJFFRBEHK-PPYOUCNTSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16;/h2,5,10-11,16,18H,3-4,6-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1/i1D3;.
What are the key properties of (4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride?
(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride has a molecular weight of 324.82 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride is sourced from PubChem (CID 117065159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).