2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C17H15ClFNO3 — CID 146097115

IUPAC2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESO=C(O)c1cc(F)cc2c1CN(Cc1cc(O)cc(Cl)c1)CC2
InChIInChI=1S/C17H15ClFNO3/c18-12-3-10(4-14(21)6-12)8-20-2-1-11-5-13(19)7-15(17(22)23)16(11)9-20/h3-7,21H,1-2,8-9H2,(H,22,23)
InChIKeyDYXLORINMKPHJW-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.44
Rot. Bonds3

About 2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 146097115) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is 2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID146097115
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESO=C(O)c1cc(F)cc2c1CN(Cc1cc(O)cc(Cl)c1)CC2
InChIInChI=1S/C17H15ClFNO3/c18-12-3-10(4-14(21)6-12)8-20-2-1-11-5-13(19)7-15(17(22)23)16(11)9-20/h3-7,21H,1-2,8-9H2,(H,22,23)
InChIKeyDYXLORINMKPHJW-UHFFFAOYSA-N
XLogP3.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid with MolForge

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Related Compounds

2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol
CID 166370470
7-fluoro-2-[(3-methoxypyrazin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 167867959
2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 166282973
1-[(3,5-dichlorophenyl)methyl]piperidin-4-one
CID 11959623
6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 138057820
7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154851101
3-chloro-5-[[3-(3-methylcyclobutyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methyl]phenol
CID 146140698
6-benzyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid
CID 15282143
2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline
CID 90487760
2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline
CID 154873216
1-[(3,5-difluorophenyl)methyl]piperidin-4-one
CID 23218606
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
CID 107880673

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 146097115) is 2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is O=C(O)c1cc(F)cc2c1CN(Cc1cc(O)cc(Cl)c1)CC2.
What is the InChIKey of 2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is DYXLORINMKPHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c18-12-3-10(4-14(21)6-12)8-20-2-1-11-5-13(19)7-15(17(22)23)16(11)9-20/h3-7,21H,1-2,8-9H2,(H,22,23).
What are the key properties of 2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 335.76 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 146097115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).