tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate

C29H30F2N8O4 — CID 162721870

About tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate

tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate (PubChem CID 162721870) has the molecular formula C29H30F2N8O4 and a molecular weight of 592.61 g/mol. Its IUPAC name is tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate
• PubChem CID: 162721870
• Molecular Formula: C29H30F2N8O4
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.24
• IUPAC Name: tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)Nc1cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc1NC2=O
• InChI: InChI=1S/C29H30F2N8O4/c1-28(2,3)43-27(41)38-12-10-29(11-13-38)26(40)32-20-9-8-19(14-21(20)33-29)22-16-39(37-34-22)15-17-4-6-18(7-5-17)24-35-36-25(42-24)23(30)31/h4-9,14,16,23,33H,10-13,15H2,1-3H3,(H,32,40)
• InChIKey: MYLOSJICKQCQMS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 140.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate (CID 162721870) is tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Nc1cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc1NC2=O.

What is the InChIKey of tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate?

The InChIKey is MYLOSJICKQCQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O4/c1-28(2,3)43-27(41)38-12-10-29(11-13-38)26(40)32-20-9-8-19(14-21(20)33-29)22-16-39(37-34-22)15-17-4-6-18(7-5-17)24-35-36-25(42-24)23(30)31/h4-9,14,16,23,33H,10-13,15H2,1-3H3,(H,32,40).

What are the key properties of tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate?

tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate has a molecular weight of 592.61 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 162721870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).