2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

C23H22N2O6 — CID 24969161

IUPAC2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(C)CN1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc3c2OCO3)c2cc(C#N)ccc21
InChIInChI=1S/C23H22N2O6/c1-13(2)11-25-17-7-6-14(10-24)8-16(17)21(31-19(23(25)28)9-20(26)27)15-4-3-5-18-22(15)30-12-29-18/h3-8,13,19,21H,9,11-12H2,1-2H3,(H,26,27)/t19-,21-/m1/s1
InChIKeyVAJVQBLMJIYMRP-TZIWHRDSSA-N
MW422.44 g/mol
LogP3.24
Rot. Bonds5

About 2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 24969161) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID24969161
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(C)CN1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc3c2OCO3)c2cc(C#N)ccc21
InChIInChI=1S/C23H22N2O6/c1-13(2)11-25-17-7-6-14(10-24)8-16(17)21(31-19(23(25)28)9-20(26)27)15-4-3-5-18-22(15)30-12-29-18/h3-8,13,19,21H,9,11-12H2,1-2H3,(H,26,27)/t19-,21-/m1/s1
InChIKeyVAJVQBLMJIYMRP-TZIWHRDSSA-N
XLogP3.24
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 24969161) is 2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is CC(C)CN1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc3c2OCO3)c2cc(C#N)ccc21.
What is the InChIKey of 2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is VAJVQBLMJIYMRP-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-13(2)11-25-17-7-6-14(10-24)8-16(17)21(31-19(23(25)28)9-20(26)27)15-4-3-5-18-22(15)30-12-29-18/h3-8,13,19,21H,9,11-12H2,1-2H3,(H,26,27)/t19-,21-/m1/s1.
What are the key properties of 2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 422.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 24969161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).