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

C30H26ClFN6O5 — CID 121348960

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

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-methoxyazetidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348960) has the molecular formula C30H26ClFN6O5 and a molecular weight of 605.03 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-methoxyazetidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-methoxyazetidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348960
• Molecular Formula: C30H26ClFN6O5
• Molecular Weight: 605.03 g/mol
• Exact Mass: 604.16
• IUPAC Name: 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-methoxyazetidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: COC1CN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Nc2ccc(C(=O)O)cc2)C1
• InChI: InChI=1S/C30H26ClFN6O5/c1-43-19-14-36(15-19)24-6-2-4-21-20(24)12-13-37(27(21)28(39)33-18-10-8-17(9-11-18)30(41)42)29(40)23-16-38(35-34-23)25-7-3-5-22(31)26(25)32/h2-11,16,19,27H,12-15H2,1H3,(H,33,39)(H,41,42)
• InChIKey: MYNRGUFJJDMWTG-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.03
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-methoxyazetidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348960) is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-methoxyazetidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-methoxyazetidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COC1CN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Nc2ccc(C(=O)O)cc2)C1.

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

The InChIKey is MYNRGUFJJDMWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O5/c1-43-19-14-36(15-19)24-6-2-4-21-20(24)12-13-37(27(21)28(39)33-18-10-8-17(9-11-18)30(41)42)29(40)23-16-38(35-34-23)25-7-3-5-22(31)26(25)32/h2-11,16,19,27H,12-15H2,1H3,(H,33,39)(H,41,42).

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

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-methoxyazetidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 605.03 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-methoxyazetidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).