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

C28H26FN3O5S — CID 98373258

About 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

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 (PubChem CID 98373258) has the molecular formula C28H26FN3O5S and a molecular weight of 535.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98373258
• Molecular Formula: C28H26FN3O5S
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.16
• IUPAC Name: 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
• SMILES: COCCNC(=O)c1csc(COc2ccc3c(c2)[C@@H](c2ccc(F)cc2)N(C(=O)c2ccco2)CC3)n1
• InChI: InChI=1S/C28H26FN3O5S/c1-35-14-11-30-27(33)23-17-38-25(31-23)16-37-21-9-6-18-10-12-32(28(34)24-3-2-13-36-24)26(22(18)15-21)19-4-7-20(29)8-5-19/h2-9,13,15,17,26H,10-12,14,16H2,1H3,(H,30,33)/t26-/m1/s1
• InChIKey: YKCIJSOKUPGESK-AREMUKBSSA-N
• XLogP: 4.62
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCCNC(=O)c1csc(COc2ccc3c(c2)[C@@H](c2ccc(F)cc2)N(C(=O)c2ccco2)CC3)n1.

What is the InChIKey of 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?

The InChIKey is YKCIJSOKUPGESK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26FN3O5S/c1-35-14-11-30-27(33)23-17-38-25(31-23)16-37-21-9-6-18-10-12-32(28(34)24-3-2-13-36-24)26(22(18)15-21)19-4-7-20(29)8-5-19/h2-9,13,15,17,26H,10-12,14,16H2,1H3,(H,30,33)/t26-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 535.60 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 98373258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).