(2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide

C20H24FN2O3+ — CID 8513816

IUPAC(2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide
SMILESCOc1cc2c(cc1OC)C[NH+]([C@H](C)C(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C20H23FN2O3/c1-13(20(24)22-17-6-4-16(21)5-7-17)23-9-8-14-10-18(25-2)19(26-3)11-15(14)12-23/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,24)/p+1/t13-/m1/s1
InChIKeyFPEDIERHWVUEGK-CYBMUJFWSA-O
MW359.42 g/mol
LogP1.81
Rot. Bonds5

About (2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide

(2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide (PubChem CID 8513816) has the molecular formula C20H24FN2O3+ and a molecular weight of 359.42 g/mol. Its IUPAC name is (2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide
PubChem CID8513816
Molecular FormulaC20H24FN2O3+
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name(2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide
SMILESCOc1cc2c(cc1OC)C[NH+]([C@H](C)C(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C20H23FN2O3/c1-13(20(24)22-17-6-4-16(21)5-7-17)23-9-8-14-10-18(25-2)19(26-3)11-15(14)12-23/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,24)/p+1/t13-/m1/s1
InChIKeyFPEDIERHWVUEGK-CYBMUJFWSA-O
XLogP1.81
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide with MolForge

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Related Compounds

(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8513841
(2S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methoxyphenyl)propanamide
CID 8513728
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8008677
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 2495469
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
(2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 2399044
(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274984
(2R)-N-(4-ethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248304
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
(2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide
CID 8993353
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431556
(2R)-N-(3-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249280

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide (CID 8513816) is (2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide is COc1cc2c(cc1OC)C[NH+]([C@H](C)C(=O)Nc1ccc(F)cc1)CC2.
What is the InChIKey of (2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide?
The InChIKey is FPEDIERHWVUEGK-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H23FN2O3/c1-13(20(24)22-17-6-4-16(21)5-7-17)23-9-8-14-10-18(25-2)19(26-3)11-15(14)12-23/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,24)/p+1/t13-/m1/s1.
What are the key properties of (2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide?
(2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide has a molecular weight of 359.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 8513816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).