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

C32H31FN2O4 — CID 42861001

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

5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide (PubChem CID 42861001) has the molecular formula C32H31FN2O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is 5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide
• PubChem CID: 42861001
• Molecular Formula: C32H31FN2O4
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.23
• IUPAC Name: 5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide
• SMILES: CC(C)CC(=O)N1CCc2ccc(OCc3ccc(C(=O)Nc4ccccc4)o3)cc2C1c1cccc(F)c1
• InChI: InChI=1S/C32H31FN2O4/c1-21(2)17-30(36)35-16-15-22-11-12-26(19-28(22)31(35)23-7-6-8-24(33)18-23)38-20-27-13-14-29(39-27)32(37)34-25-9-4-3-5-10-25/h3-14,18-19,21,31H,15-17,20H2,1-2H3,(H,34,37)
• InChIKey: GRNFZOCNJOMAAA-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide (CID 42861001) is 5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide.

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

The canonical SMILES for 5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide is CC(C)CC(=O)N1CCc2ccc(OCc3ccc(C(=O)Nc4ccccc4)o3)cc2C1c1cccc(F)c1.

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

The InChIKey is GRNFZOCNJOMAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O4/c1-21(2)17-30(36)35-16-15-22-11-12-26(19-28(22)31(35)23-7-6-8-24(33)18-23)38-20-27-13-14-29(39-27)32(37)34-25-9-4-3-5-10-25/h3-14,18-19,21,31H,15-17,20H2,1-2H3,(H,34,37).

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

5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide has a molecular weight of 526.61 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide is sourced from PubChem (CID 42861001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).