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

C32H31N3O4 — CID 67172249

IUPAC1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(CNC(=O)c1noc2c1CCc1cc(CN3CC(C(=O)O)C3)ccc1-2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31N3O4/c1-32(24-8-4-2-5-9-24,25-10-6-3-7-11-25)20-33-30(36)28-27-15-13-22-16-21(12-14-26(22)29(27)39-34-28)17-35-18-23(19-35)31(37)38/h2-12,14,16,23H,13,15,17-20H2,1H3,(H,33,36)(H,37,38)
InChIKeyUXQJTWHJDOYFNC-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.69
Rot. Bonds8

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

1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67172249) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
PubChem CID67172249
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(CNC(=O)c1noc2c1CCc1cc(CN3CC(C(=O)O)C3)ccc1-2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31N3O4/c1-32(24-8-4-2-5-9-24,25-10-6-3-7-11-25)20-33-30(36)28-27-15-13-22-16-21(12-14-26(22)29(27)39-34-28)17-35-18-23(19-35)31(37)38/h2-12,14,16,23H,13,15,17-20H2,1H3,(H,33,36)(H,37,38)
InChIKeyUXQJTWHJDOYFNC-UHFFFAOYSA-N
XLogP4.69
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid (CID 67172249) is 1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is CC(CNC(=O)c1noc2c1CCc1cc(CN3CC(C(=O)O)C3)ccc1-2)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UXQJTWHJDOYFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-32(24-8-4-2-5-9-24,25-10-6-3-7-11-25)20-33-30(36)28-27-15-13-22-16-21(12-14-26(22)29(27)39-34-28)17-35-18-23(19-35)31(37)38/h2-12,14,16,23H,13,15,17-20H2,1H3,(H,33,36)(H,37,38).
What are the key properties of 1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 521.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67172249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).