(4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C20H24FNO2 — CID 138720461

IUPAC(4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC=CCN1CCC23c4c5ccc(OC)c4O[C@@H]2C(F)CCC3[C@@H]1C5
InChIInChI=1S/C20H24FNO2/c1-3-9-22-10-8-20-13-5-6-14(21)19(20)24-18-16(23-2)7-4-12(17(18)20)11-15(13)22/h3-4,7,13-15,19H,1,5-6,8-11H2,2H3/t13?,14?,15-,19+,20?/m0/s1
InChIKeyWFDFRZHYIZEXKB-FWLNQSMWSA-N
MW329.41 g/mol
LogP3.26
Rot. Bonds3

About (4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 138720461) has the molecular formula C20H24FNO2 and a molecular weight of 329.41 g/mol. Its IUPAC name is (4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID138720461
Molecular FormulaC20H24FNO2
Molecular Weight329.41 g/mol
Exact Mass329.18
IUPAC Name(4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC=CCN1CCC23c4c5ccc(OC)c4O[C@@H]2C(F)CCC3[C@@H]1C5
InChIInChI=1S/C20H24FNO2/c1-3-9-22-10-8-20-13-5-6-14(21)19(20)24-18-16(23-2)7-4-12(17(18)20)11-15(13)22/h3-4,7,13-15,19H,1,5-6,8-11H2,2H3/t13?,14?,15-,19+,20?/m0/s1
InChIKeyWFDFRZHYIZEXKB-FWLNQSMWSA-N
XLogP3.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 138719855
(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134526209
(4S,4aS,12bR)-9-methoxy-3-prop-2-enylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
CID 88989127
(4S,7aS,12bR)-3-(1-cyclopropylethyl)-7-fluoro-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 138720456
(4S,7aS,12bR)-7-fluoro-9-methoxy-3-phenylsulfanyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 163475092
(4S,7aS,12bR)-7-fluoro-9-methoxy-3-(1-phenylpropan-2-yl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 138720033
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 5486631
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10067179
(1S,9R,10R)-3,4-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 177398829

Frequently Asked Questions

What is the IUPAC name of (4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 138720461) is (4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is C=CCN1CCC23c4c5ccc(OC)c4O[C@@H]2C(F)CCC3[C@@H]1C5.
What is the InChIKey of (4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is WFDFRZHYIZEXKB-FWLNQSMWSA-N. The full InChI is InChI=1S/C20H24FNO2/c1-3-9-22-10-8-20-13-5-6-14(21)19(20)24-18-16(23-2)7-4-12(17(18)20)11-15(13)22/h3-4,7,13-15,19H,1,5-6,8-11H2,2H3/t13?,14?,15-,19+,20?/m0/s1.
What are the key properties of (4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 329.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 138720461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).