2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide

C30H33FN2O3 — CID 93335153

IUPAC2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)COc2ccc3c(c2)[C@@H](c2cccc(F)c2)N(C(=O)CC(C)C)CC3)c1
InChIInChI=1S/C30H33FN2O3/c1-20(2)14-29(35)33-13-12-23-10-11-26(17-27(23)30(33)24-8-5-9-25(31)16-24)36-19-28(34)32-18-22-7-4-6-21(3)15-22/h4-11,15-17,20,30H,12-14,18-19H2,1-3H3,(H,32,34)/t30-/m1/s1
InChIKeyVXVDWHNARSXCLM-SSEXGKCCSA-N
MW488.60 g/mol
LogP5.35
Rot. Bonds8

About 2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide

2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 93335153) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide
PubChem CID93335153
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)COc2ccc3c(c2)[C@@H](c2cccc(F)c2)N(C(=O)CC(C)C)CC3)c1
InChIInChI=1S/C30H33FN2O3/c1-20(2)14-29(35)33-13-12-23-10-11-26(17-27(23)30(33)24-8-5-9-25(31)16-24)36-19-28(34)32-18-22-7-4-6-21(3)15-22/h4-11,15-17,20,30H,12-14,18-19H2,1-3H3,(H,32,34)/t30-/m1/s1
InChIKeyVXVDWHNARSXCLM-SSEXGKCCSA-N
XLogP5.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 42860651
N-(4-fluorophenyl)-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 46057781
N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334558
N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 46057538
N-(4-fluorophenyl)-2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 42859761
2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 46057798
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 42860141
2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46057814
(2S)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93334384
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93334385
5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 93336944
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide
CID 46064878

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide (CID 93335153) is 2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CNC(=O)COc2ccc3c(c2)[C@@H](c2cccc(F)c2)N(C(=O)CC(C)C)CC3)c1.
What is the InChIKey of 2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is VXVDWHNARSXCLM-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-20(2)14-29(35)33-13-12-23-10-11-26(17-27(23)30(33)24-8-5-9-25(31)16-24)36-19-28(34)32-18-22-7-4-6-21(3)15-22/h4-11,15-17,20,30H,12-14,18-19H2,1-3H3,(H,32,34)/t30-/m1/s1.
What are the key properties of 2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide?
2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 488.60 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 93335153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).