4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one

C19H20FNO — CID 27620

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO/c20-18-9-7-16(8-10-18)19(22)6-3-12-21-13-11-15-4-1-2-5-17(15)14-21/h1-2,4-5,7-10H,3,6,11-14H2
InChIKeyNMALCZJKSYZTRE-UHFFFAOYSA-N
MW297.37 g/mol
LogP3.85
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one

4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one (PubChem CID 27620) has the molecular formula C19H20FNO and a molecular weight of 297.37 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one
PubChem CID27620
Molecular FormulaC19H20FNO
Molecular Weight297.37 g/mol
Exact Mass297.15
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO/c20-18-9-7-16(8-10-18)19(22)6-3-12-21-13-11-15-4-1-2-5-17(15)14-21/h1-2,4-5,7-10H,3,6,11-14H2
InChIKeyNMALCZJKSYZTRE-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Melperone
CID 15387
Lenperone
CID 32593
2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Primaperone
CID 14641
2-Benzylisoquinoline-1,3,4-trione
CID 11357566
(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CID 667749
(1-Phenethyl-piperidin-4-yl)-phenyl-methanone
CID 10379653
2-Phenethylisoquinoline-1,3,4-trione
CID 11652039
2-(4-Fluoro-benzyl)isoquinoline-1,3,4-trione
CID 11680763
1-Benzyl-4-(4-oxo-4-phenylbutyl)piperidine Hydrochloride
CID 14553361
N-methyl-N-(2-{1-[(2-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553615
4-(1-Piperidinyl)-1,2-naphthalenedione
CID 3393623

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one (CID 27620) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCc2ccccc2C1)c1ccc(F)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is NMALCZJKSYZTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO/c20-18-9-7-16(8-10-18)19(22)6-3-12-21-13-11-15-4-1-2-5-17(15)14-21/h1-2,4-5,7-10H,3,6,11-14H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 297.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 27620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).