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

C25H17F4N3O4 — CID 67170110

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

1-[8-fluoro-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]azetidine-3-carboxylic acid (PubChem CID 67170110) has the molecular formula C25H17F4N3O4 and a molecular weight of 499.42 g/mol. Its IUPAC name is 1-[8-fluoro-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[8-fluoro-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]azetidine-3-carboxylic acid
• PubChem CID: 67170110
• Molecular Formula: C25H17F4N3O4
• Molecular Weight: 499.42 g/mol
• Exact Mass: 499.12
• IUPAC Name: 1-[8-fluoro-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(c2cc3c(cc2F)-c2noc(-c4onc(-c5ccccc5)c4C(F)(F)F)c2CC3)C1
• InChI: InChI=1S/C25H17F4N3O4/c26-17-9-16-13(8-18(17)32-10-14(11-32)24(33)34)6-7-15-21(16)31-35-22(15)23-19(25(27,28)29)20(30-36-23)12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,33,34)
• InChIKey: TTXDTJUDJNHFLR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 92.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.42
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-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[8-fluoro-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]azetidine-3-carboxylic acid (CID 67170110) is 1-[8-fluoro-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[8-fluoro-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cc3c(cc2F)-c2noc(-c4onc(-c5ccccc5)c4C(F)(F)F)c2CC3)C1.

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

The InChIKey is TTXDTJUDJNHFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O4/c26-17-9-16-13(8-18(17)32-10-14(11-32)24(33)34)6-7-15-21(16)31-35-22(15)23-19(25(27,28)29)20(30-36-23)12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,33,34).

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

1-[8-fluoro-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]azetidine-3-carboxylic acid has a molecular weight of 499.42 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-fluoro-3-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67170110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).