Tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate

C₂₄H₂₆ClF₂N₃O₃ — CID 171524578

About Tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate

Tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate (PubChem CID 171524578) has the molecular formula C₂₄H₂₆ClF₂N₃O₃ and a molecular weight of 477.94 g/mol. Its IUPAC name is tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate
• PubChem CID: 171524578
• Molecular Formula: C₂₄H₂₆ClF₂N₃O₃
• Molecular Weight: 477.94 g/mol
• Exact Mass: 477.16
• IUPAC Name: tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(Nc2ccc3c(c2F)C(C)(c2cccc(Cl)c2F)CNC3=O)C1
• InChI: InChI=1S/C24H26ClF2N3O3/c1-23(2,3)33-22(32)30-10-13(11-30)29-17-9-8-14-18(20(17)27)24(4,12-28-21(14)31)15-6-5-7-16(25)19(15)26/h5-9,13,29H,10-12H2,1-4H3,(H,28,31)
• InChIKey: VKXOEFUCNFRWNB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.94
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate?

The IUPAC name of Tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate (CID 171524578) is tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate?

The canonical SMILES for Tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccc3c(c2F)C(C)(c2cccc(Cl)c2F)CNC3=O)C1.

What is the InChIKey of Tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate?

The InChIKey is VKXOEFUCNFRWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N3O3/c1-23(2,3)33-22(32)30-10-13(11-30)29-17-9-8-14-18(20(17)27)24(4,12-28-21(14)31)15-6-5-7-16(25)19(15)26/h5-9,13,29H,10-12H2,1-4H3,(H,28,31).

What are the key properties of Tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate?

Tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate has a molecular weight of 477.94 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 171524578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171524578 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.