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

C18H22FNO2 — CID 71966098

IUPAC1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(F)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C18H22FNO2/c19-16-7-4-14(5-8-16)6-9-17(21)20-12-11-18(22)10-2-1-3-15(18)13-20/h4-9,15,22H,1-3,10-13H2/t15-,18-/m0/s1
InChIKeyDKZWGWFIHJSOAQ-YJBOKZPZSA-N
MW303.38 g/mol
LogP2.99
Rot. Bonds2

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

1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 71966098) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID71966098
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(F)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C18H22FNO2/c19-16-7-4-14(5-8-16)6-9-17(21)20-12-11-18(22)10-2-1-3-15(18)13-20/h4-9,15,22H,1-3,10-13H2/t15-,18-/m0/s1
InChIKeyDKZWGWFIHJSOAQ-YJBOKZPZSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 71966098) is 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(F)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is DKZWGWFIHJSOAQ-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H22FNO2/c19-16-7-4-14(5-8-16)6-9-17(21)20-12-11-18(22)10-2-1-3-15(18)13-20/h4-9,15,22H,1-3,10-13H2/t15-,18-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 303.38 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 71966098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).