5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide

C28H27FN2O4 — CID 46058920

IUPAC5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide
SMILESO=C(NC1CC1)c1ccc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(=O)C2CC2)CC3)o1
InChIInChI=1S/C28H27FN2O4/c29-20-3-1-2-19(14-20)26-24-15-22(9-6-17(24)12-13-31(26)28(33)18-4-5-18)34-16-23-10-11-25(35-23)27(32)30-21-7-8-21/h1-3,6,9-11,14-15,18,21,26H,4-5,7-8,12-13,16H2,(H,30,32)
InChIKeyYNTQYDFGUBAUDK-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.77
Rot. Bonds7

About 5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide

5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide (PubChem CID 46058920) has the molecular formula C28H27FN2O4 and a molecular weight of 474.53 g/mol. Its IUPAC name is 5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide
PubChem CID46058920
Molecular FormulaC28H27FN2O4
Molecular Weight474.53 g/mol
Exact Mass474.20
IUPAC Name5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide
SMILESO=C(NC1CC1)c1ccc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(=O)C2CC2)CC3)o1
InChIInChI=1S/C28H27FN2O4/c29-20-3-1-2-19(14-20)26-24-15-22(9-6-17(24)12-13-31(26)28(33)18-4-5-18)34-16-23-10-11-25(35-23)27(32)30-21-7-8-21/h1-3,6,9-11,14-15,18,21,26H,4-5,7-8,12-13,16H2,(H,30,32)
InChIKeyYNTQYDFGUBAUDK-UHFFFAOYSA-N
XLogP4.77
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 93336668
5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-fluorophenyl)furan-2-carboxamide
CID 42861055
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42861017
5-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 93337212
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
5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethylfuran-2-carboxamide
CID 42861054
5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
CID 46058651
5-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide
CID 42861254
5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 93336074
N-benzyl-5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 93336076
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 46058903
5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 46058992

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide?
The IUPAC name of 5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide (CID 46058920) is 5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide.
What is the SMILES notation for 5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide?
The canonical SMILES for 5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide is O=C(NC1CC1)c1ccc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(=O)C2CC2)CC3)o1.
What is the InChIKey of 5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide?
The InChIKey is YNTQYDFGUBAUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O4/c29-20-3-1-2-19(14-20)26-24-15-22(9-6-17(24)12-13-31(26)28(33)18-4-5-18)34-16-23-10-11-25(35-23)27(32)30-21-7-8-21/h1-3,6,9-11,14-15,18,21,26H,4-5,7-8,12-13,16H2,(H,30,32).
What are the key properties of 5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide?
5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide has a molecular weight of 474.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide is sourced from PubChem (CID 46058920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).