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

C33H27FN2O5 — CID 42860704

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

N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (PubChem CID 42860704) has the molecular formula C33H27FN2O5 and a molecular weight of 550.59 g/mol. Its IUPAC name is N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
• PubChem CID: 42860704
• Molecular Formula: C33H27FN2O5
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
• SMILES: O=C(NCc1ccccc1)c1ccc(COc2ccc3c(c2)C(c2ccc(F)cc2)N(C(=O)c2ccco2)CC3)o1
• InChI: InChI=1S/C33H27FN2O5/c34-25-11-8-24(9-12-25)31-28-19-26(13-10-23(28)16-17-36(31)33(38)30-7-4-18-39-30)40-21-27-14-15-29(41-27)32(37)35-20-22-5-2-1-3-6-22/h1-15,18-19,31H,16-17,20-21H2,(H,35,37)
• InChIKey: OSFHWLNMQQFKJJ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 84.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

The IUPAC name of N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (CID 42860704) is N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

What is the SMILES notation for N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

The canonical SMILES for N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is O=C(NCc1ccccc1)c1ccc(COc2ccc3c(c2)C(c2ccc(F)cc2)N(C(=O)c2ccco2)CC3)o1.

What is the InChIKey of N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

The InChIKey is OSFHWLNMQQFKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN2O5/c34-25-11-8-24(9-12-25)31-28-19-26(13-10-23(28)16-17-36(31)33(38)30-7-4-18-39-30)40-21-27-14-15-29(41-27)32(37)35-20-22-5-2-1-3-6-22/h1-15,18-19,31H,16-17,20-21H2,(H,35,37).

What are the key properties of N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide has a molecular weight of 550.59 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is sourced from PubChem (CID 42860704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).