3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide

C21H25FN2O2 — CID 124751477

IUPAC3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCN1CCc2ccc(F)cc2[C@@H]1C
InChIInChI=1S/C21H25FN2O2/c1-15-19-13-18(22)8-7-16(19)9-11-24(15)12-10-21(25)23-14-17-5-3-4-6-20(17)26-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyGSOPDQRHVCNMPG-HNNXBMFYSA-N
MW356.44 g/mol
LogP3.46
Rot. Bonds6

About 3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide

3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 124751477) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID124751477
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCN1CCc2ccc(F)cc2[C@@H]1C
InChIInChI=1S/C21H25FN2O2/c1-15-19-13-18(22)8-7-16(19)9-11-24(15)12-10-21(25)23-14-17-5-3-4-6-20(17)26-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyGSOPDQRHVCNMPG-HNNXBMFYSA-N
XLogP3.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 86959151
N-[(2-methoxyphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847949
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780208
N-[(2-methoxyphenyl)methyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]propanamide
CID 110838955
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;hydrochloride
CID 120756974
2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylacetamide
CID 86960313
2-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 808183
N-[(2-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 18189509
7-fluoro-1-methyl-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 86959240
N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride
CID 70204819
1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 174576504
N-[(2,4-difluorophenyl)methyl]-2-[(1R)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901308

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 124751477) is 3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)CCN1CCc2ccc(F)cc2[C@@H]1C.
What is the InChIKey of 3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is GSOPDQRHVCNMPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-15-19-13-18(22)8-7-16(19)9-11-24(15)12-10-21(25)23-14-17-5-3-4-6-20(17)26-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of 3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 356.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 124751477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).