2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid

C26H20N2O5 — CID 52937168

IUPAC2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)Cc2ccccc2[C@H]1c1ccccc1
InChIInChI=1S/C26H20N2O5/c29-22(30)15-27-23(16-8-2-1-3-9-16)18-11-5-4-10-17(18)14-21(26(27)33)28-24(31)19-12-6-7-13-20(19)25(28)32/h1-13,21,23H,14-15H2,(H,29,30)/t21-,23-/m1/s1
InChIKeyCFDZUSISTSEBHW-FYYLOGMGSA-N
MW440.46 g/mol
LogP2.91
Rot. Bonds4

About 2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid

2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid (PubChem CID 52937168) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
PubChem CID52937168
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)Cc2ccccc2[C@H]1c1ccccc1
InChIInChI=1S/C26H20N2O5/c29-22(30)15-27-23(16-8-2-1-3-9-16)18-11-5-4-10-17(18)14-21(26(27)33)28-24(31)19-12-6-7-13-20(19)25(28)32/h1-13,21,23H,14-15H2,(H,29,30)/t21-,23-/m1/s1
InChIKeyCFDZUSISTSEBHW-FYYLOGMGSA-N
XLogP2.91
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid?
The IUPAC name of 2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid (CID 52937168) is 2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid is O=C(O)CN1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)Cc2ccccc2[C@H]1c1ccccc1.
What is the InChIKey of 2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid?
The InChIKey is CFDZUSISTSEBHW-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H20N2O5/c29-22(30)15-27-23(16-8-2-1-3-9-16)18-11-5-4-10-17(18)14-21(26(27)33)28-24(31)19-12-6-7-13-20(19)25(28)32/h1-13,21,23H,14-15H2,(H,29,30)/t21-,23-/m1/s1.
What are the key properties of 2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid?
2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid has a molecular weight of 440.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1-phenyl-4,5-dihydro-1H-2-benzazepin-2-yl]acetic acid is sourced from PubChem (CID 52937168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).