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

C24H24F3N3O4 — CID 53235479

IUPAC1-[[3-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Cc1onc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)c1C(F)(F)F
InChIInChI=1S/C24H24F3N3O4/c1-12(2)7-18-19(24(25,26)27)21(29-33-18)22-17-6-4-14-8-13(3-5-16(14)20(17)28-34-22)9-30-10-15(11-30)23(31)32/h3,5,8,12,15H,4,6-7,9-11H2,1-2H3,(H,31,32)
InChIKeyZTLGFSIKSUCOEW-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.83
Rot. Bonds6

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

1-[[3-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 53235479) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-[[3-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID53235479
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name1-[[3-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Cc1onc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)c1C(F)(F)F
InChIInChI=1S/C24H24F3N3O4/c1-12(2)7-18-19(24(25,26)27)21(29-33-18)22-17-6-4-14-8-13(3-5-16(14)20(17)28-34-22)9-30-10-15(11-30)23(31)32/h3,5,8,12,15H,4,6-7,9-11H2,1-2H3,(H,31,32)
InChIKeyZTLGFSIKSUCOEW-UHFFFAOYSA-N
XLogP4.83
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[3-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-(2-methylpropyl)-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-[[3-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 53235479) is 1-[[3-[5-(2-methylpropyl)-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-[[3-[5-(2-methylpropyl)-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-[[3-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is CC(C)Cc1onc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)c1C(F)(F)F.
What is the InChIKey of 1-[[3-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZTLGFSIKSUCOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-12(2)7-18-19(24(25,26)27)21(29-33-18)22-17-6-4-14-8-13(3-5-16(14)20(17)28-34-22)9-30-10-15(11-30)23(31)32/h3,5,8,12,15H,4,6-7,9-11H2,1-2H3,(H,31,32).
What are the key properties of 1-[[3-[5-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-[5-(2-methylpropyl)-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 475.47 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-(2-methylpropyl)-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 53235479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).