2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one

C25H21FN2O2 — CID 19010539

IUPAC2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(O)C#Cc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(F)cc3)cn1)C2=O
InChIInChI=1S/C25H21FN2O2/c1-17(29)2-3-18-4-11-24-20(14-18)12-13-28(25(24)30)16-23-10-7-21(15-27-23)19-5-8-22(26)9-6-19/h4-11,14-15,17,29H,12-13,16H2,1H3
InChIKeyPWQRHQUZGJYAQO-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.82
Rot. Bonds3

About 2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one

2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 19010539) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one
PubChem CID19010539
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(O)C#Cc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(F)cc3)cn1)C2=O
InChIInChI=1S/C25H21FN2O2/c1-17(29)2-3-18-4-11-24-20(14-18)12-13-28(25(24)30)16-23-10-7-21(15-27-23)19-5-8-22(26)9-6-19/h4-11,14-15,17,29H,12-13,16H2,1H3
InChIKeyPWQRHQUZGJYAQO-UHFFFAOYSA-N
XLogP3.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one (CID 19010539) is 2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one is CC(O)C#Cc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(F)cc3)cn1)C2=O.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is PWQRHQUZGJYAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-17(29)2-3-18-4-11-24-20(14-18)12-13-28(25(24)30)16-23-10-7-21(15-27-23)19-5-8-22(26)9-6-19/h4-11,14-15,17,29H,12-13,16H2,1H3.
What are the key properties of 2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one?
2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 400.45 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-2-pyridinyl]methyl]-6-(3-hydroxybut-1-ynyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 19010539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).