(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

C23H24FNO2S — CID 163475092

IUPAC(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
SMILESCOc1ccc2c3c1O[C@@H]1C(F)CCC4[C@H](C2)N(Sc2ccccc2)CC[C@]341
InChIInChI=1S/C23H24FNO2S/c1-26-19-10-7-14-13-18-16-8-9-17(24)22-23(16,20(14)21(19)27-22)11-12-25(18)28-15-5-3-2-4-6-15/h2-7,10,16-18,22H,8-9,11-13H2,1H3/t16?,17?,18-,22+,23+/m0/s1
InChIKeyBZTPMRYLYIXOPS-PMHAQBEESA-N
MW397.52 g/mol
LogP4.78
Rot. Bonds3

About (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

(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 (PubChem CID 163475092) has the molecular formula C23H24FNO2S and a molecular weight of 397.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163475092
Molecular FormulaC23H24FNO2S
Molecular Weight397.52 g/mol
Exact Mass397.15
IUPAC Name(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
SMILESCOc1ccc2c3c1O[C@@H]1C(F)CCC4[C@H](C2)N(Sc2ccccc2)CC[C@]341
InChIInChI=1S/C23H24FNO2S/c1-26-19-10-7-14-13-18-16-8-9-17(24)22-23(16,20(14)21(19)27-22)11-12-25(18)28-15-5-3-2-4-6-15/h2-7,10,16-18,22H,8-9,11-13H2,1H3/t16?,17?,18-,22+,23+/m0/s1
InChIKeyBZTPMRYLYIXOPS-PMHAQBEESA-N
XLogP4.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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
(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
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
(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
(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
(9-methoxy-3-trimethylsilyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)oxy-trimethylsilane
CID 6426553
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
CID 20833261
CID 71316147
CID 71316147
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2-acetyloxybenzoic acid
CID 67591997
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1O[C@@H]1C(F)CCC4[C@H](C2)N(Sc2ccccc2)CC[C@]341.
What is the InChIKey of (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?
The InChIKey is BZTPMRYLYIXOPS-PMHAQBEESA-N. The full InChI is InChI=1S/C23H24FNO2S/c1-26-19-10-7-14-13-18-16-8-9-17(24)22-23(16,20(14)21(19)27-22)11-12-25(18)28-15-5-3-2-4-6-15/h2-7,10,16-18,22H,8-9,11-13H2,1H3/t16?,17?,18-,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.52 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163475092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).