4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid

C11H10FNO4 — CID 175291059

IUPAC4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid
SMILESO=C(O)c1cccc2c1CN(C(=O)O)CC2F
InChIInChI=1S/C11H10FNO4/c12-9-5-13(11(16)17)4-8-6(9)2-1-3-7(8)10(14)15/h1-3,9H,4-5H2,(H,14,15)(H,16,17)
InChIKeyRTVIEMHVIRVICX-UHFFFAOYSA-N
MW239.20 g/mol
LogP1.89
Rot. Bonds1

About 4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid

4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid (PubChem CID 175291059) has the molecular formula C11H10FNO4 and a molecular weight of 239.20 g/mol. Its IUPAC name is 4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid.

Molecular Properties

Compound Name4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid
PubChem CID175291059
Molecular FormulaC11H10FNO4
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Name4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid
SMILESO=C(O)c1cccc2c1CN(C(=O)O)CC2F
InChIInChI=1S/C11H10FNO4/c12-9-5-13(11(16)17)4-8-6(9)2-1-3-7(8)10(14)15/h1-3,9H,4-5H2,(H,14,15)(H,16,17)
InChIKeyRTVIEMHVIRVICX-UHFFFAOYSA-N
XLogP1.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Piperidin-1-ylmethyl)benzoic acid
CID 409199
Benzoic acid, o-(morpholinocarbonyl)-
CID 52295
2-{[(4-Fluorobenzyl)amino]carbonyl}benzoic acid
CID 3240677
O-(Piperidinocarbonyl)-benzoic acid
CID 30108
2-((Bis(1-methylethyl)amino)carbonyl)benzoic acid
CID 209756
2-(4-Methylpiperazine-1-carbonyl)benzoic acid
CID 300505
2-(Dimethylcarbamoyl)benzoic acid
CID 348589
1,2,3,4-Tetrahydro-Isoquinoline-7-Carboxylic Acid
CID 4178308
1,2,3,4-Tetrahydroisoquinoline-6-carboxylic acid hydrochloride
CID 121234990
2-(((2-Ethylhexyl)methylamino)carbonyl)benzoic acid
CID 15800895
N,N-Diethyl-3,6-difluorophthalamic acid
CID 688183
2-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]benzoic acid
CID 3244695

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid?
The IUPAC name of 4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid (CID 175291059) is 4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid.
What is the SMILES notation for 4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid?
The canonical SMILES for 4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid is O=C(O)c1cccc2c1CN(C(=O)O)CC2F.
What is the InChIKey of 4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid?
The InChIKey is RTVIEMHVIRVICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4/c12-9-5-13(11(16)17)4-8-6(9)2-1-3-7(8)10(14)15/h1-3,9H,4-5H2,(H,14,15)(H,16,17).
What are the key properties of 4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid?
4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid has a molecular weight of 239.20 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylic acid is sourced from PubChem (CID 175291059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).