3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone

C23H17FN2O — CID 122631379

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESO=C(c1cc(C#Cc2ccccn2)ccc1F)N1CCc2ccccc2C1
InChIInChI=1S/C23H17FN2O/c24-22-11-9-17(8-10-20-7-3-4-13-25-20)15-21(22)23(27)26-14-12-18-5-1-2-6-19(18)16-26/h1-7,9,11,13,15H,12,14,16H2
InChIKeyIIGOHADUFSEBGB-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.82
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone (PubChem CID 122631379) has the molecular formula C23H17FN2O and a molecular weight of 356.40 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone
PubChem CID122631379
Molecular FormulaC23H17FN2O
Molecular Weight356.40 g/mol
Exact Mass356.13
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESO=C(c1cc(C#Cc2ccccn2)ccc1F)N1CCc2ccccc2C1
InChIInChI=1S/C23H17FN2O/c24-22-11-9-17(8-10-20-7-3-4-13-25-20)15-21(22)23(27)26-14-12-18-5-1-2-6-19(18)16-26/h1-7,9,11,13,15H,12,14,16H2
InChIKeyIIGOHADUFSEBGB-UHFFFAOYSA-N
XLogP3.82
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone (CID 122631379) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone is O=C(c1cc(C#Cc2ccccn2)ccc1F)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone?
The InChIKey is IIGOHADUFSEBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O/c24-22-11-9-17(8-10-20-7-3-4-13-25-20)15-21(22)23(27)26-14-12-18-5-1-2-6-19(18)16-26/h1-7,9,11,13,15H,12,14,16H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone has a molecular weight of 356.40 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-fluoro-5-(2-pyridin-2-ylethynyl)phenyl]methanone is sourced from PubChem (CID 122631379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).