4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C33H30ClFN4O6 — CID 121348778

About 4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348778) has the molecular formula C33H30ClFN4O6 and a molecular weight of 633.08 g/mol. Its IUPAC name is 4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348778
• Molecular Formula: C33H30ClFN4O6
• Molecular Weight: 633.08 g/mol
• Exact Mass: 632.18
• IUPAC Name: 4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: COC1CCN(c2cccc3c2CCN(C(=O)c2coc(-c4cccc(Cl)c4F)n2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C33H30ClFN4O6/c1-44-21-12-15-38(16-13-21)27-7-3-4-23-22(27)14-17-39(29(23)30(40)36-20-10-8-19(9-11-20)33(42)43)32(41)26-18-45-31(37-26)24-5-2-6-25(34)28(24)35/h2-11,18,21,29H,12-17H2,1H3,(H,36,40)(H,42,43)
• InChIKey: DSJQQMSCVFIBAC-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 125.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.08
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348778) is 4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COC1CCN(c2cccc3c2CCN(C(=O)c2coc(-c4cccc(Cl)c4F)n2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is DSJQQMSCVFIBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O6/c1-44-21-12-15-38(16-13-21)27-7-3-4-23-22(27)14-17-39(29(23)30(40)36-20-10-8-19(9-11-20)33(42)43)32(41)26-18-45-31(37-26)24-5-2-6-25(34)28(24)35/h2-11,18,21,29H,12-17H2,1H3,(H,36,40)(H,42,43).

What are the key properties of 4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 633.08 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).