tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate

C29H27F3N4O4 — CID 67170137

About tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate

tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate (PubChem CID 67170137) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate
• PubChem CID: 67170137
• Molecular Formula: C29H27F3N4O4
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.20
• IUPAC Name: tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2onc(-c3ccccn3)c2C(F)(F)F)C1
• InChI: InChI=1S/C29H27F3N4O4/c1-28(2,3)38-27(37)18-14-36(15-18)13-16-7-9-19-17(12-16)8-10-20-23(19)34-39-25(20)26-22(29(30,31)32)24(35-40-26)21-6-4-5-11-33-21/h4-7,9,11-12,18H,8,10,13-15H2,1-3H3
• InChIKey: JKOOUGPNEOMIKO-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 94.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate?

The IUPAC name of tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate (CID 67170137) is tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate?

The canonical SMILES for tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate is CC(C)(C)OC(=O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2onc(-c3ccccn3)c2C(F)(F)F)C1.

What is the InChIKey of tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate?

The InChIKey is JKOOUGPNEOMIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-28(2,3)38-27(37)18-14-36(15-18)13-16-7-9-19-17(12-16)8-10-20-23(19)34-39-25(20)26-22(29(30,31)32)24(35-40-26)21-6-4-5-11-33-21/h4-7,9,11-12,18H,8,10,13-15H2,1-3H3.

What are the key properties of tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate?

tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate has a molecular weight of 552.55 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 67170137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).