(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

C23H21F3N2O3 — CID 70304377

IUPAC(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](Oc2ccc(C(F)(F)F)cn2)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C23H21F3N2O3/c1-28-9-8-22-14-4-6-17(30-18-7-3-13(11-27-18)23(24,25)26)21(22)31-20-16(29)5-2-12(19(20)22)10-15(14)28/h2-7,11,14-15,17,21,29H,8-10H2,1H3/t14-,15+,17-,21-,22-/m0/s1
InChIKeyQLVHMFZHKJYSQY-CLTUZACYSA-N
MW430.43 g/mol
LogP3.70
Rot. Bonds2

About (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (PubChem CID 70304377) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
PubChem CID70304377
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](Oc2ccc(C(F)(F)F)cn2)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C23H21F3N2O3/c1-28-9-8-22-14-4-6-17(30-18-7-3-13(11-27-18)23(24,25)26)21(22)31-20-16(29)5-2-12(19(20)22)10-15(14)28/h2-7,11,14-15,17,21,29H,8-10H2,1H3/t14-,15+,17-,21-,22-/m0/s1
InChIKeyQLVHMFZHKJYSQY-CLTUZACYSA-N
XLogP3.70
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol with MolForge

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Related Compounds

(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-fluorobenzoate
CID 154175761
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate
CID 11703761
(4aR,7S,7aR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 90160032
[(4R,4aR,12bS)-3-methyl-7-trimethylsilyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-trimethylsilane
CID 57362225
(4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 90411173
methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]pyridine-4-carboxylate
CID 70304452
[(4R,7S,12bS)-9-acetyloxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 118245121
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;prop-2-enoic acid
CID 157387761

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (CID 70304377) is (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](Oc2ccc(C(F)(F)F)cn2)C=C[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The InChIKey is QLVHMFZHKJYSQY-CLTUZACYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-28-9-8-22-14-4-6-17(30-18-7-3-13(11-27-18)23(24,25)26)21(22)31-20-16(29)5-2-12(19(20)22)10-15(14)28/h2-7,11,14-15,17,21,29H,8-10H2,1H3/t14-,15+,17-,21-,22-/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol has a molecular weight of 430.43 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is sourced from PubChem (CID 70304377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).