1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone

C24H22FNO2 — CID 42691587

IUPAC1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C24H22FNO2/c25-21-12-10-20(11-13-21)24-22-9-5-4-8-19(22)14-15-26(24)23(27)17-28-16-18-6-2-1-3-7-18/h1-13,24H,14-17H2
InChIKeyMYUQCHHLOUKFMU-UHFFFAOYSA-N
MW375.44 g/mol
LogP4.52
Rot. Bonds5

About 1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone

1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone (PubChem CID 42691587) has the molecular formula C24H22FNO2 and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
PubChem CID42691587
Molecular FormulaC24H22FNO2
Molecular Weight375.44 g/mol
Exact Mass375.16
IUPAC Name1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C24H22FNO2/c25-21-12-10-20(11-13-21)24-22-9-5-4-8-19(22)14-15-26(24)23(27)17-28-16-18-6-2-1-3-7-18/h1-13,24H,14-17H2
InChIKeyMYUQCHHLOUKFMU-UHFFFAOYSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone (CID 42691587) is 1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCc2ccccc2C1c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone?
The InChIKey is MYUQCHHLOUKFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2/c25-21-12-10-20(11-13-21)24-22-9-5-4-8-19(22)14-15-26(24)23(27)17-28-16-18-6-2-1-3-7-18/h1-13,24H,14-17H2.
What are the key properties of 1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone?
1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone has a molecular weight of 375.44 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 42691587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).