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

C28H26F2N2O3 — CID 93334963

IUPAC2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(COc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)NCc1ccc(F)cc1
InChIInChI=1S/C28H26F2N2O3/c29-22-8-1-18(2-9-22)16-31-26(33)17-35-24-12-7-19-13-14-32(28(34)21-3-4-21)27(25(19)15-24)20-5-10-23(30)11-6-20/h1-2,5-12,15,21,27H,3-4,13-14,16-17H2,(H,31,33)/t27-/m1/s1
InChIKeyYXFYMBLSGMLKAC-HHHXNRCGSA-N
MW476.52 g/mol
LogP4.54
Rot. Bonds7

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

2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 93334963) has the molecular formula C28H26F2N2O3 and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID93334963
Molecular FormulaC28H26F2N2O3
Molecular Weight476.52 g/mol
Exact Mass476.19
IUPAC Name2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(COc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)NCc1ccc(F)cc1
InChIInChI=1S/C28H26F2N2O3/c29-22-8-1-18(2-9-22)16-31-26(33)17-35-24-12-7-19-13-14-32(28(34)21-3-4-21)27(25(19)15-24)20-5-10-23(30)11-6-20/h1-2,5-12,15,21,27H,3-4,13-14,16-17H2,(H,31,33)/t27-/m1/s1
InChIKeyYXFYMBLSGMLKAC-HHHXNRCGSA-N
XLogP4.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 46058005
N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334558
2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide
CID 42862669
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methylacetamide
CID 42860568
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]butanamide
CID 46057673
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylacetamide
CID 46058186
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide
CID 42859959
2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide
CID 93291509
2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide
CID 42860487
5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
CID 93336357
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-fluorophenyl)acetamide
CID 46068716
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 46057689

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide (CID 93334963) is 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide is O=C(COc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)NCc1ccc(F)cc1.
What is the InChIKey of 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is YXFYMBLSGMLKAC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H26F2N2O3/c29-22-8-1-18(2-9-22)16-31-26(33)17-35-24-12-7-19-13-14-32(28(34)21-3-4-21)27(25(19)15-24)20-5-10-23(30)11-6-20/h1-2,5-12,15,21,27H,3-4,13-14,16-17H2,(H,31,33)/t27-/m1/s1.
What are the key properties of 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 476.52 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 93334963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).