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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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).