2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid

C19H18FNO3 — CID 120550145

IUPAC2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccccc1CCC(=O)N1CCc2ccc(F)cc2C1
InChIInChI=1S/C19H18FNO3/c20-16-7-5-13-9-10-21(12-15(13)11-16)18(22)8-6-14-3-1-2-4-17(14)19(23)24/h1-5,7,11H,6,8-10,12H2,(H,23,24)
InChIKeyPCMZHQZTFSQBRH-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.04
Rot. Bonds4

About 2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid

2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid (PubChem CID 120550145) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid
PubChem CID120550145
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccccc1CCC(=O)N1CCc2ccc(F)cc2C1
InChIInChI=1S/C19H18FNO3/c20-16-7-5-13-9-10-21(12-15(13)11-16)18(22)8-6-14-3-1-2-4-17(14)19(23)24/h1-5,7,11H,6,8-10,12H2,(H,23,24)
InChIKeyPCMZHQZTFSQBRH-UHFFFAOYSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-aminophenyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 120609319
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632522
2-[3-(4-fluorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632520
2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride
CID 86784325
2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid
CID 167773817
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one
CID 110607358
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 75385778
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid (CID 120550145) is 2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid is O=C(O)c1ccccc1CCC(=O)N1CCc2ccc(F)cc2C1.
What is the InChIKey of 2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid?
The InChIKey is PCMZHQZTFSQBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c20-16-7-5-13-9-10-21(12-15(13)11-16)18(22)8-6-14-3-1-2-4-17(14)19(23)24/h1-5,7,11H,6,8-10,12H2,(H,23,24).
What are the key properties of 2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid?
2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid has a molecular weight of 327.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120550145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).