2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C26H32F2N2O5 — CID 69058247

About 2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 69058247) has the molecular formula C26H32F2N2O5 and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 69058247
• Molecular Formula: C26H32F2N2O5
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.23
• IUPAC Name: 2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• SMILES: CCC/C=C/c1nc(CCOc2ccc3c(c2)C(C(=O)O)N(C(=O)CCC(C)(F)F)CC3)c(C)o1
• InChI: InChI=1S/C26H32F2N2O5/c1-4-5-6-7-22-29-21(17(2)35-22)12-15-34-19-9-8-18-11-14-30(23(31)10-13-26(3,27)28)24(25(32)33)20(18)16-19/h6-9,16,24H,4-5,10-15H2,1-3H3,(H,32,33)/b7-6+
• InChIKey: JXLRAPGNXGUOJF-VOTSOKGWSA-N
• XLogP: 5.36
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The IUPAC name of 2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 69058247) is 2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

What is the SMILES notation for 2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The canonical SMILES for 2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCC/C=C/c1nc(CCOc2ccc3c(c2)C(C(=O)O)N(C(=O)CCC(C)(F)F)CC3)c(C)o1.

What is the InChIKey of 2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The InChIKey is JXLRAPGNXGUOJF-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H32F2N2O5/c1-4-5-6-7-22-29-21(17(2)35-22)12-15-34-19-9-8-18-11-14-30(23(31)10-13-26(3,27)28)24(25(32)33)20(18)16-19/h6-9,16,24H,4-5,10-15H2,1-3H3,(H,32,33)/b7-6+.

What are the key properties of 2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 490.55 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoropentanoyl)-7-[2-[5-methyl-2-[(E)-pent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 69058247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).