(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C19H21NO3 — CID 131706816

IUPAC(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILES[2H]C([2H])([2H])N1CC[C@@]23C4=CC=C(OC)[C@@H]2Oc2c(OC)ccc(c23)C[C@H]41
InChIInChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1/i1D3
InChIKeyFQXXSQDCDRQNQE-FKFMHWNSSA-N
MW314.40 g/mol
LogP2.42
Rot. Bonds3

About (4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 131706816) has the molecular formula C19H21NO3 and a molecular weight of 314.40 g/mol. Its IUPAC name is (4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID131706816
Molecular FormulaC19H21NO3
Molecular Weight314.40 g/mol
Exact Mass314.17
IUPAC Name(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILES[2H]C([2H])([2H])N1CC[C@@]23C4=CC=C(OC)[C@@H]2Oc2c(OC)ccc(c23)C[C@H]41
InChIInChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1/i1D3
InChIKeyFQXXSQDCDRQNQE-FKFMHWNSSA-N
XLogP2.42
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Related Compounds

(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 126538588
3-(2-chloroethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 3985043
5,9-dimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,4,8,10,12(19)-pentaene
CID 123548718
(4R,7aR,12bS)-9-butoxy-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118087517
[(4R,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 58296563
(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene
CID 130206816
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,7aR,12bS)-7,9-dimethoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;hydrochloride
CID 169431763
(4S,7aR,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 98105636
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
[(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate
CID 166880712
7,9-dimethoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 73072592
(12bS)-3,7,9-trimethyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58049290

Frequently Asked Questions

What is the IUPAC name of (4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 131706816) is (4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is [2H]C([2H])([2H])N1CC[C@@]23C4=CC=C(OC)[C@@H]2Oc2c(OC)ccc(c23)C[C@H]41.
What is the InChIKey of (4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is FQXXSQDCDRQNQE-FKFMHWNSSA-N. The full InChI is InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1/i1D3.
What are the key properties of (4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 314.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 131706816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).