1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline

C24H20FNO — CID 56653937

IUPAC1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(N2CCc3ccccc3C2C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO/c1-27-22-13-11-21(12-14-22)26-17-16-19-4-2-3-5-23(19)24(26)15-8-18-6-9-20(25)10-7-18/h2-7,9-14,24H,16-17H2,1H3
InChIKeyUDKGHSUSNCUYSE-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.99
Rot. Bonds2

About 1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline

1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 56653937) has the molecular formula C24H20FNO and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID56653937
Molecular FormulaC24H20FNO
Molecular Weight357.43 g/mol
Exact Mass357.15
IUPAC Name1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(N2CCc3ccccc3C2C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO/c1-27-22-13-11-21(12-14-22)26-17-16-19-4-2-3-5-23(19)24(26)15-8-18-6-9-20(25)10-7-18/h2-7,9-14,24H,16-17H2,1H3
InChIKeyUDKGHSUSNCUYSE-UHFFFAOYSA-N
XLogP4.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-Isochroman-1-yl-ethyl)-4-(4-methoxy-phenyl)-piperazine
CID 9863333
1-(2'-Fluorobiphenyl-2-ylmethyl)-4-(2-methoxyphenyl)piperazine
CID 71602687
1-((S)-2-Isochroman-1-yl-ethyl)-4-(4-methoxy-phenyl)-piperazine
CID 10784211
1-((R)-2-Isochroman-1-yl-ethyl)-4-(4-methoxy-phenyl)-piperazine
CID 11792324
8-Benzhydryl-4-(4-methoxy-phenyl)-1,4-diaza-bicyclo[3.3.1]nonane
CID 44396756
1-Benzyl-4-(4-methoxyphenyl)piperazine
CID 2838609
Isoquinoline, 1,2,3,4-tetrahydro-1,2-diphenyl-6-methoxy-
CID 3024611
Isoquinoline, 1,2,3,4-tetrahydro-6-methoxy-1-(4-methoxyphenyl)-2-phenyl-
CID 3024623
1-Benzyl-6-methoxy-2-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 18172380
3-(4-ethoxyphenyl)-6-fluoro-3,4-dihydro-2H-1,3-benzoxazine
CID 712123
1-[1-(3,4-Difluorobenzyl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine
CID 23723544
1-[1-(4-Fluorobenzyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 23723633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline (CID 56653937) is 1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline is COc1ccc(N2CCc3ccccc3C2C#Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is UDKGHSUSNCUYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO/c1-27-22-13-11-21(12-14-22)26-17-16-19-4-2-3-5-23(19)24(26)15-8-18-6-9-20(25)10-7-18/h2-7,9-14,24H,16-17H2,1H3.
What are the key properties of 1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline?
1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 357.43 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 56653937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).