2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one

C19H16FNO3 — CID 58270437

IUPAC2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one
SMILESO=C(CCO)c1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C19H16FNO3/c20-14-6-4-13(5-7-14)12-21-10-8-15-16(18(23)9-11-22)2-1-3-17(15)19(21)24/h1-8,10,22H,9,11-12H2
InChIKeyJHZKNWUQLVFBOA-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.75
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one

2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one (PubChem CID 58270437) has the molecular formula C19H16FNO3 and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one
PubChem CID58270437
Molecular FormulaC19H16FNO3
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC Name2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one
SMILESO=C(CCO)c1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C19H16FNO3/c20-14-6-4-13(5-7-14)12-21-10-8-15-16(18(23)9-11-22)2-1-3-17(15)19(21)24/h1-8,10,22H,9,11-12H2
InChIKeyJHZKNWUQLVFBOA-UHFFFAOYSA-N
XLogP2.75
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Hydroxy-2-(2-hydroxyethyl)-7-phenyl-1h-benzo[de]isoquinoline-1,6(2h)-dione
CID 292294
6-(6-Hydroxyhexyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 57522599
6-(7-Hydroxyheptyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 57522600
4-(3-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}phenyl)-2-methyl-2-butanol
CID 70769674
2-Butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione
CID 102294745
1-[2-[4-[(3-Fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]ethanone
CID 31224824
4'-fluoro-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N,2'-dimethylbiphenyl-3-carboxamide
CID 121508892
2-(4-Fluoro-benzyl)-1-oxo-1,2-dihydro-isoquinoline-5-carboxylic acid (1-hydroxy-cycloheptylmethyl)-amide
CID 16742580
N-[2-(3,4-Difluorophenyl)-4-hydroxybutyl]-N-methyl-5,6,7,8-tetrahydro-1-naphthamide
CID 22452632
[4-(4-Fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate
CID 23126610
methyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate
CID 54136479
2-fluoro-4-[7-(2-hydroxyacetyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N,N-dimethylbenzamide
CID 58055166

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one (CID 58270437) is 2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one is O=C(CCO)c1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one?
The InChIKey is JHZKNWUQLVFBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3/c20-14-6-4-13(5-7-14)12-21-10-8-15-16(18(23)9-11-22)2-1-3-17(15)19(21)24/h1-8,10,22H,9,11-12H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one?
2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one has a molecular weight of 325.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-(3-hydroxypropanoyl)isoquinolin-1-one is sourced from PubChem (CID 58270437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).