2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid

C21H21F4NO6 — CID 167783483

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CN2CCc3ccc(F)c(C(=O)O)c3C2)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20FNO4.C2HF3O2/c1-24-16-5-3-4-13(18(16)25-2)10-21-9-8-12-6-7-15(20)17(19(22)23)14(12)11-21;3-2(4,5)1(6)7/h3-7H,8-11H2,1-2H3,(H,22,23);(H,6,7)
InChIKeyKRGPBPYWSHPWTJ-UHFFFAOYSA-N
MW459.39 g/mol
LogP3.73
Rot. Bonds5

About 2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid

2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167783483) has the molecular formula C21H21F4NO6 and a molecular weight of 459.39 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167783483
Molecular FormulaC21H21F4NO6
Molecular Weight459.39 g/mol
Exact Mass459.13
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CN2CCc3ccc(F)c(C(=O)O)c3C2)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20FNO4.C2HF3O2/c1-24-16-5-3-4-13(18(16)25-2)10-21-9-8-12-6-7-15(20)17(19(22)23)14(12)11-21;3-2(4,5)1(6)7/h3-7H,8-11H2,1-2H3,(H,22,23);(H,6,7)
InChIKeyKRGPBPYWSHPWTJ-UHFFFAOYSA-N
XLogP3.73
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
2-tert-butyl-6-[(2,3-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916689
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 91969612
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid
CID 154889343
6-[(2,3-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928309
7-[(2,3-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24931988
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
2-cyclopropyl-6-[(2,3-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916700
4-[(2,3-dimethoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 65067016

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167783483) is 2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid is COc1cccc(CN2CCc3ccc(F)c(C(=O)O)c3C2)c1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KRGPBPYWSHPWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4.C2HF3O2/c1-24-16-5-3-4-13(18(16)25-2)10-21-9-8-12-6-7-15(20)17(19(22)23)14(12)11-21;3-2(4,5)1(6)7/h3-7H,8-11H2,1-2H3,(H,22,23);(H,6,7).
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 459.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167783483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).