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

C27H22F3N3O4 — CID 67169634

About 1-[[8-methyl-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-methyl-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 67169634) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is 1-[[8-methyl-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-methyl-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: 67169634
• Molecular Formula: C27H22F3N3O4
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.16
• IUPAC Name: 1-[[8-methyl-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: Cc1cc2c(cc1CN1CC(C(=O)O)C1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F
• InChI: InChI=1S/C27H22F3N3O4/c1-14-9-20-16(10-17(14)11-33-12-18(13-33)26(34)35)7-8-19-22(20)31-37-25(19)23-21(27(28,29)30)24(36-32-23)15-5-3-2-4-6-15/h2-6,9-10,18H,7-8,11-13H2,1H3,(H,34,35)
• InChIKey: BWYVMNPEGWZYBY-UHFFFAOYSA-N
• XLogP: 5.61
• 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	509.48
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[8-methyl-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-methyl-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 67169634) is 1-[[8-methyl-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-methyl-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-methyl-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 Cc1cc2c(cc1CN1CC(C(=O)O)C1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F.

What is the InChIKey of 1-[[8-methyl-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 BWYVMNPEGWZYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4/c1-14-9-20-16(10-17(14)11-33-12-18(13-33)26(34)35)7-8-19-22(20)31-37-25(19)23-21(27(28,29)30)24(36-32-23)15-5-3-2-4-6-15/h2-6,9-10,18H,7-8,11-13H2,1H3,(H,34,35).

What are the key properties of 1-[[8-methyl-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-methyl-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 509.48 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-methyl-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 67169634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).