tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide

C51H54F2N8O12 — CID 165001118

About tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide

tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide (PubChem CID 165001118) has the molecular formula C51H54F2N8O12 and a molecular weight of 1009.03 g/mol. Its IUPAC name is tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide
• PubChem CID: 165001118
• Molecular Formula: C51H54F2N8O12
• Molecular Weight: 1009.03 g/mol
• Exact Mass: 1008.38
• IUPAC Name: tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide
• SMILES: COC(CO)COc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N(C)C)cc4)no3)c2cc1F.COC(COC(=O)OC(C)(C)C)COc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N(C)C)cc4)no3)c2cc1F
• InChI: InChI=1S/C28H31FN4O7.C23H23FN4O5/c1-28(2,3)39-27(35)38-15-18(36-6)14-37-23-13-22-19(11-20(23)29)25(31-30-22)24-12-21(32-40-24)16-7-9-17(10-8-16)26(34)33(4)5;1-28(2)23(30)14-6-4-13(5-7-14)18-9-21(33-27-18)22-16-8-17(24)20(10-19(16)25-26-22)32-12-15(11-29)31-3/h7-13,18H,14-15H2,1-6H3,(H,30,31);4-10,15,29H,11-12H2,1-3H3,(H,25,26)
• InChIKey: IGQQIJYTRVHHTK-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 242.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.03
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide?

The IUPAC name of tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide (CID 165001118) is tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide?

The canonical SMILES for tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide is COC(CO)COc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N(C)C)cc4)no3)c2cc1F.COC(COC(=O)OC(C)(C)C)COc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N(C)C)cc4)no3)c2cc1F.

What is the InChIKey of tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide?

The InChIKey is IGQQIJYTRVHHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O7.C23H23FN4O5/c1-28(2,3)39-27(35)38-15-18(36-6)14-37-23-13-22-19(11-20(23)29)25(31-30-22)24-12-21(32-40-24)16-7-9-17(10-8-16)26(34)33(4)5;1-28(2)23(30)14-6-4-13(5-7-14)18-9-21(33-27-18)22-16-8-17(24)20(10-19(16)25-26-22)32-12-15(11-29)31-3/h7-13,18H,14-15H2,1-6H3,(H,30,31);4-10,15,29H,11-12H2,1-3H3,(H,25,26).

What are the key properties of tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide?

tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide has a molecular weight of 1009.03 g/mol, XLogP of 8.18, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [3-[[3-[3-[4-(dimethylcarbamoyl)phenyl]-1,2-oxazol-5-yl]-5-fluoro-1H-indazol-6-yl]oxy]-2-methoxypropyl] carbonate;4-[5-[5-fluoro-6-(3-hydroxy-2-methoxypropoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 165001118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).