(E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one

C25H26FNO4 — CID 100883352

IUPAC(E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H26FNO4/c26-19-8-6-18(7-9-19)24-20-3-1-2-12-25(20,29)13-14-27(24)23(28)11-5-17-4-10-21-22(15-17)31-16-30-21/h4-11,15,20,24,29H,1-3,12-14,16H2/b11-5+/t20-,24-,25+/m0/s1
InChIKeyGBNHEOLDMFTOMH-GQUCBBDMSA-N
MW423.48 g/mol
LogP4.46
Rot. Bonds3

About (E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one

(E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 100883352) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is (E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID100883352
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name(E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H26FNO4/c26-19-8-6-18(7-9-19)24-20-3-1-2-12-25(20,29)13-14-27(24)23(28)11-5-17-4-10-21-22(15-17)31-16-30-21/h4-11,15,20,24,29H,1-3,12-14,16H2/b11-5+/t20-,24-,25+/m0/s1
InChIKeyGBNHEOLDMFTOMH-GQUCBBDMSA-N
XLogP4.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6568706
3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one
CID 171157764
1-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 163086514
1-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3821395
(E)-3-(1,3-benzodioxol-5-yl)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one
CID 6216706
(E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 40907188
(E)-1-[(1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 127254171
(E)-1-[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26915289
(E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 40823536
(1S,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7177303
(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 40627381
[(1R)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
CID 127254176

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 100883352) is (E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is GBNHEOLDMFTOMH-GQUCBBDMSA-N. The full InChI is InChI=1S/C25H26FNO4/c26-19-8-6-18(7-9-19)24-20-3-1-2-12-25(20,29)13-14-27(24)23(28)11-5-17-4-10-21-22(15-17)31-16-30-21/h4-11,15,20,24,29H,1-3,12-14,16H2/b11-5+/t20-,24-,25+/m0/s1.
What are the key properties of (E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 423.48 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 100883352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).