1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

C26H19F4N3O4 — CID 162662293

About 1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid

1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 162662293) has the molecular formula C26H19F4N3O4 and a molecular weight of 513.45 g/mol. Its IUPAC name is 1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 162662293
• Molecular Formula: C26H19F4N3O4
• Molecular Weight: 513.45 g/mol
• Exact Mass: 513.13
• IUPAC Name: 1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(Cc2cc3c(cc2F)-c2noc(-c4noc(-c5ccccc5)c4C(F)(F)F)c2CC3)C1
• InChI: InChI=1S/C26H19F4N3O4/c27-19-9-18-14(8-15(19)10-33-11-16(12-33)25(34)35)6-7-17-21(18)31-37-24(17)22-20(26(28,29)30)23(36-32-22)13-4-2-1-3-5-13/h1-5,8-9,16H,6-7,10-12H2,(H,34,35)
• InChIKey: QACVCBOVPZBHAJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 92.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 162662293) is 1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cc3c(cc2F)-c2noc(-c4noc(-c5ccccc5)c4C(F)(F)F)c2CC3)C1.

What is the InChIKey of 1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is QACVCBOVPZBHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O4/c27-19-9-18-14(8-15(19)10-33-11-16(12-33)25(34)35)6-7-17-21(18)31-37-24(17)22-20(26(28,29)30)23(36-32-22)13-4-2-1-3-5-13/h1-5,8-9,16H,6-7,10-12H2,(H,34,35).

What are the key properties of 1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?

1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 513.45 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-fluoro-3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 162662293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).