5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide

C28H31FN2O4 — CID 42861280

IUPAC5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide
SMILESCCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N(C)C(C)C)o3)cc2C1c1cccc(F)c1
InChIInChI=1S/C28H31FN2O4/c1-5-26(32)31-14-13-19-9-10-22(16-24(19)27(31)20-7-6-8-21(29)15-20)34-17-23-11-12-25(35-23)28(33)30(4)18(2)3/h6-12,15-16,18,27H,5,13-14,17H2,1-4H3
InChIKeyWYWGSLOMYBUROH-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.36
Rot. Bonds7

About 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide

5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide (PubChem CID 42861280) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide
PubChem CID42861280
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide
SMILESCCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N(C)C(C)C)o3)cc2C1c1cccc(F)c1
InChIInChI=1S/C28H31FN2O4/c1-5-26(32)31-14-13-19-9-10-22(16-24(19)27(31)20-7-6-8-21(29)15-20)34-17-23-11-12-25(35-23)28(33)30(4)18(2)3/h6-12,15-16,18,27H,5,13-14,17H2,1-4H3
InChIKeyWYWGSLOMYBUROH-UHFFFAOYSA-N
XLogP5.36
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide with MolForge

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Related Compounds

1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 46059202
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42861017
N,N-diethyl-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 46059231
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 46058903
5-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 93336668
5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 93336944
N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42861042
5-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enylfuran-2-carboxamide
CID 93336774
5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide
CID 42861001
N-(3-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860767
5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 46058859
5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 46058971

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide?
The IUPAC name of 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide (CID 42861280) is 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide.
What is the SMILES notation for 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide?
The canonical SMILES for 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide is CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N(C)C(C)C)o3)cc2C1c1cccc(F)c1.
What is the InChIKey of 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide?
The InChIKey is WYWGSLOMYBUROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-5-26(32)31-14-13-19-9-10-22(16-24(19)27(31)20-7-6-8-21(29)15-20)34-17-23-11-12-25(35-23)28(33)30(4)18(2)3/h6-12,15-16,18,27H,5,13-14,17H2,1-4H3.
What are the key properties of 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide?
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide is sourced from PubChem (CID 42861280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).