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

C30H30FN3O5 — CID 98273095

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

2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 98273095) has the molecular formula C30H30FN3O5 and a molecular weight of 531.58 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-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-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 98273095
• Molecular Formula: C30H30FN3O5
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.22
• IUPAC Name: 2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• SMILES: CC(C)CC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccco4)co3)cc2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C30H30FN3O5/c1-19(2)14-28(35)34-12-11-20-7-10-23(15-25(20)29(34)21-5-8-22(31)9-6-21)38-18-27-33-26(17-39-27)30(36)32-16-24-4-3-13-37-24/h3-10,13,15,17,19,29H,11-12,14,16,18H2,1-2H3,(H,32,36)/t29-/m1/s1
• InChIKey: XGSAVNJTCLSHLK-GDLZYMKVSA-N
• XLogP: 5.44
• TPSA: 97.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.44
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-(3-methylbutanoyl)-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-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide (CID 98273095) is 2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-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-(3-methylbutanoyl)-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-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide is CC(C)CC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccco4)co3)cc2[C@H]1c1ccc(F)cc1.

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

The InChIKey is XGSAVNJTCLSHLK-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30FN3O5/c1-19(2)14-28(35)34-12-11-20-7-10-23(15-25(20)29(34)21-5-8-22(31)9-6-21)38-18-27-33-26(17-39-27)30(36)32-16-24-4-3-13-37-24/h3-10,13,15,17,19,29H,11-12,14,16,18H2,1-2H3,(H,32,36)/t29-/m1/s1.

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

2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 5.44, 9 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-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 98273095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).