(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

C26H30FNO2 — CID 138720033

IUPAC(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
SMILESCOc1ccc2c3c1O[C@@H]1C(F)CCC4[C@H](C2)N(C(C)Cc2ccccc2)CC[C@]341
InChIInChI=1S/C26H30FNO2/c1-16(14-17-6-4-3-5-7-17)28-13-12-26-19-9-10-20(27)25(26)30-24-22(29-2)11-8-18(23(24)26)15-21(19)28/h3-8,11,16,19-21,25H,9-10,12-15H2,1-2H3/t16?,19?,20?,21-,25+,26+/m0/s1
InChIKeyPUGYZZZGKLKLKA-UXSNMOMISA-N
MW407.53 g/mol
LogP4.70
Rot. Bonds4

About (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

(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 (PubChem CID 138720033) has the molecular formula C26H30FNO2 and a molecular weight of 407.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138720033
Molecular FormulaC26H30FNO2
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name(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
SMILESCOc1ccc2c3c1O[C@@H]1C(F)CCC4[C@H](C2)N(C(C)Cc2ccccc2)CC[C@]341
InChIInChI=1S/C26H30FNO2/c1-16(14-17-6-4-3-5-7-17)28-13-12-26-19-9-10-20(27)25(26)30-24-22(29-2)11-8-18(23(24)26)15-21(19)28/h3-8,11,16,19-21,25H,9-10,12-15H2,1-2H3/t16?,19?,20?,21-,25+,26+/m0/s1
InChIKeyPUGYZZZGKLKLKA-UXSNMOMISA-N
XLogP4.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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)-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
(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)-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
(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
(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
2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol
CID 57122132
(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
2-[[(4S,4aS,7aS,12bR)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]ethanol
CID 126538600

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1O[C@@H]1C(F)CCC4[C@H](C2)N(C(C)Cc2ccccc2)CC[C@]341.
What is the InChIKey of (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?
The InChIKey is PUGYZZZGKLKLKA-UXSNMOMISA-N. The full InChI is InChI=1S/C26H30FNO2/c1-16(14-17-6-4-3-5-7-17)28-13-12-26-19-9-10-20(27)25(26)30-24-22(29-2)11-8-18(23(24)26)15-21(19)28/h3-8,11,16,19-21,25H,9-10,12-15H2,1-2H3/t16?,19?,20?,21-,25+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.53 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138720033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).