2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one

C22H22FNO3 — CID 19438921

IUPAC2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one
SMILESO=C(c1ccccc1)N1CCC2CC(O)(c3ccc(F)cc3)CCC2C1=O
InChIInChI=1S/C22H22FNO3/c23-18-8-6-17(7-9-18)22(27)12-10-19-16(14-22)11-13-24(21(19)26)20(25)15-4-2-1-3-5-15/h1-9,16,19,27H,10-14H2
InChIKeyAJPMLPAZZQOABY-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.50
Rot. Bonds2

About 2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one

2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one (PubChem CID 19438921) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one.

Molecular Properties

Compound Name2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one
PubChem CID19438921
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one
SMILESO=C(c1ccccc1)N1CCC2CC(O)(c3ccc(F)cc3)CCC2C1=O
InChIInChI=1S/C22H22FNO3/c23-18-8-6-17(7-9-18)22(27)12-10-19-16(14-22)11-13-24(21(19)26)20(25)15-4-2-1-3-5-15/h1-9,16,19,27H,10-14H2
InChIKeyAJPMLPAZZQOABY-UHFFFAOYSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one?
The IUPAC name of 2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one (CID 19438921) is 2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one.
What is the SMILES notation for 2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one?
The canonical SMILES for 2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one is O=C(c1ccccc1)N1CCC2CC(O)(c3ccc(F)cc3)CCC2C1=O.
What is the InChIKey of 2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one?
The InChIKey is AJPMLPAZZQOABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c23-18-8-6-17(7-9-18)22(27)12-10-19-16(14-22)11-13-24(21(19)26)20(25)15-4-2-1-3-5-15/h1-9,16,19,27H,10-14H2.
What are the key properties of 2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one?
2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one has a molecular weight of 367.42 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-6-(4-fluorophenyl)-6-hydroxy-4,4a,5,7,8,8a-hexahydro-3H-isoquinolin-1-one is sourced from PubChem (CID 19438921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).