2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide

C29H28FN3O5 — CID 93335997

About 2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 93335997) has the molecular formula C29H28FN3O5 and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 93335997
• Molecular Formula: C29H28FN3O5
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• SMILES: CC(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccco4)co3)cc2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C29H28FN3O5/c1-18(2)29(35)33-12-11-19-7-10-22(14-24(19)27(33)20-5-8-21(30)9-6-20)37-17-26-32-25(16-38-26)28(34)31-15-23-4-3-13-36-23/h3-10,13-14,16,18,27H,11-12,15,17H2,1-2H3,(H,31,34)/t27-/m1/s1
• InChIKey: AHJFUOPLWHSEEX-HHHXNRCGSA-N
• XLogP: 5.05
• TPSA: 97.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide (CID 93335997) is 2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide is CC(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccco4)co3)cc2[C@H]1c1ccc(F)cc1.

What is the InChIKey of 2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is AHJFUOPLWHSEEX-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28FN3O5/c1-18(2)29(35)33-12-11-19-7-10-22(14-24(19)27(33)20-5-8-21(30)9-6-20)37-17-26-32-25(16-38-26)28(34)31-15-23-4-3-13-36-23/h3-10,13-14,16,18,27H,11-12,15,17H2,1-2H3,(H,31,34)/t27-/m1/s1.

What are the key properties of 2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?

2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 517.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93335997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).