3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid

C17H14FNO3 — CID 82055361

IUPAC3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCc3ccc(F)cc3C2=O)c1
InChIInChI=1S/C17H14FNO3/c18-14-5-4-12-6-7-19(16(20)15(12)9-14)10-11-2-1-3-13(8-11)17(21)22/h1-5,8-9H,6-7,10H2,(H,21,22)
InChIKeySPACUOXIKWTWOB-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.72
Rot. Bonds3

About 3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid

3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid (PubChem CID 82055361) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid
PubChem CID82055361
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCc3ccc(F)cc3C2=O)c1
InChIInChI=1S/C17H14FNO3/c18-14-5-4-12-6-7-19(16(20)15(12)9-14)10-11-2-1-3-13(8-11)17(21)22/h1-5,8-9H,6-7,10H2,(H,21,22)
InChIKeySPACUOXIKWTWOB-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
3-(Piperidin-1-ylmethyl)benzoic acid
CID 409199
2'-(2-Fluoro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431342
2-[4-[[(3,5-Dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66773650
Methyl 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzoate
CID 72195505
2-Benzyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 744607
O-(Piperidinocarbonyl)-benzoic acid
CID 30108
1,2,3,4-Tetrahydro-Isoquinoline-7-Carboxylic Acid
CID 4178308
2'-(4-Methylpiperazine-1-carbonyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 649340
2-[2-[[3-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 1431346
3-(3-Fluorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3241583
2-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]benzoic acid
CID 3244695

Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid?
The IUPAC name of 3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid (CID 82055361) is 3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2CCc3ccc(F)cc3C2=O)c1.
What is the InChIKey of 3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid?
The InChIKey is SPACUOXIKWTWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c18-14-5-4-12-6-7-19(16(20)15(12)9-14)10-11-2-1-3-13(8-11)17(21)22/h1-5,8-9H,6-7,10H2,(H,21,22).
What are the key properties of 3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid?
3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid has a molecular weight of 299.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 82055361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).