1-isoquinolin-6-yl-4-phenylbutan-2-one

C19H17NO — CID 58367623

IUPAC1-isoquinolin-6-yl-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)Cc1ccc2cnccc2c1
InChIInChI=1S/C19H17NO/c21-19(9-7-15-4-2-1-3-5-15)13-16-6-8-18-14-20-11-10-17(18)12-16/h1-6,8,10-12,14H,7,9,13H2
InChIKeyUIQZTQTUYLSAPK-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.98
Rot. Bonds5

About 1-isoquinolin-6-yl-4-phenylbutan-2-one

1-isoquinolin-6-yl-4-phenylbutan-2-one (PubChem CID 58367623) has the molecular formula C19H17NO and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-isoquinolin-6-yl-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-isoquinolin-6-yl-4-phenylbutan-2-one
PubChem CID58367623
Molecular FormulaC19H17NO
Molecular Weight275.35 g/mol
Exact Mass275.13
IUPAC Name1-isoquinolin-6-yl-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)Cc1ccc2cnccc2c1
InChIInChI=1S/C19H17NO/c21-19(9-7-15-4-2-1-3-5-15)13-16-6-8-18-14-20-11-10-17(18)12-16/h1-6,8,10-12,14H,7,9,13H2
InChIKeyUIQZTQTUYLSAPK-UHFFFAOYSA-N
XLogP3.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-isoquinolin-6-ylacetic acid
CID 19098542
N-isoquinolin-6-yl-3-phenylpropanamide
CID 24999503
1-isoquinolin-6-ylpentane-2,4-dione
CID 159448998
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one
CID 58367625
1-(3-chloro-4-pyridinyl)-3-naphthalen-2-ylpropan-2-one
CID 105107606
6-phenyl-1-pyridin-4-ylhexan-3-one
CID 105093114
ethyl 2-isoquinolin-6-ylacetate
CID 53408596
1-isoquinolin-6-yl-3-methyl-3-phenylpentan-2-one;2-methyl-2-phenylbutanoic acid
CID 159146242
1-[4-(2-phenylethylsulfonyl)phenyl]-4-pyridin-4-ylbutan-2-one
CID 158930163
7-benzylisoquinoline
CID 21192449
1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 105083823

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-6-yl-4-phenylbutan-2-one?
The IUPAC name of 1-isoquinolin-6-yl-4-phenylbutan-2-one (CID 58367623) is 1-isoquinolin-6-yl-4-phenylbutan-2-one.
What is the SMILES notation for 1-isoquinolin-6-yl-4-phenylbutan-2-one?
The canonical SMILES for 1-isoquinolin-6-yl-4-phenylbutan-2-one is O=C(CCc1ccccc1)Cc1ccc2cnccc2c1.
What is the InChIKey of 1-isoquinolin-6-yl-4-phenylbutan-2-one?
The InChIKey is UIQZTQTUYLSAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO/c21-19(9-7-15-4-2-1-3-5-15)13-16-6-8-18-14-20-11-10-17(18)12-16/h1-6,8,10-12,14H,7,9,13H2.
What are the key properties of 1-isoquinolin-6-yl-4-phenylbutan-2-one?
1-isoquinolin-6-yl-4-phenylbutan-2-one has a molecular weight of 275.35 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-6-yl-4-phenylbutan-2-one is sourced from PubChem (CID 58367623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).