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

C29H24F2N2O4 — CID 42860487

IUPAC2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide
SMILESO=C(COc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccco1)CC2)NCc1cccc(F)c1
InChIInChI=1S/C29H24F2N2O4/c30-22-9-6-21(7-10-22)28-25-16-24(37-18-27(34)32-17-19-3-1-4-23(31)15-19)11-8-20(25)12-13-33(28)29(35)26-5-2-14-36-26/h1-11,14-16,28H,12-13,17-18H2,(H,32,34)
InChIKeyDQYDPIIVMOUNHN-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.04
Rot. Bonds7

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

2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 42860487) has the molecular formula C29H24F2N2O4 and a molecular weight of 502.52 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID42860487
Molecular FormulaC29H24F2N2O4
Molecular Weight502.52 g/mol
Exact Mass502.17
IUPAC Name2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide
SMILESO=C(COc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccco1)CC2)NCc1cccc(F)c1
InChIInChI=1S/C29H24F2N2O4/c30-22-9-6-21(7-10-22)28-25-16-24(37-18-27(34)32-17-19-3-1-4-23(31)15-19)11-8-20(25)12-13-33(28)29(35)26-5-2-14-36-26/h1-11,14-16,28H,12-13,17-18H2,(H,32,34)
InChIKeyDQYDPIIVMOUNHN-UHFFFAOYSA-N
XLogP5.04
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860704
2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide
CID 93334963
2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide
CID 92996386
2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide
CID 93335153
2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide
CID 42862669
2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide
CID 42860099
2-[[(1R)-1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 98373258
N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334558
2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 42860502
[(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone
CID 98406902
N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 46059044
N-(4-fluorophenyl)-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42866813

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide (CID 42860487) is 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide is O=C(COc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccco1)CC2)NCc1cccc(F)c1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is DQYDPIIVMOUNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N2O4/c30-22-9-6-21(7-10-22)28-25-16-24(37-18-27(34)32-17-19-3-1-4-23(31)15-19)11-8-20(25)12-13-33(28)29(35)26-5-2-14-36-26/h1-11,14-16,28H,12-13,17-18H2,(H,32,34).
What are the key properties of 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide?
2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 502.52 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 42860487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).