2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione

C18H14N2O3 — CID 92977923

IUPAC2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
SMILESO=C1Nc2ccccc2CC[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N2O3/c21-16-15(10-9-11-5-1-4-8-14(11)19-16)20-17(22)12-6-2-3-7-13(12)18(20)23/h1-8,15H,9-10H2,(H,19,21)/t15-/m1/s1
InChIKeySMZOPJDSHVNPHT-OAHLLOKOSA-N
MW306.32 g/mol
LogP2.24
Rot. Bonds1

About 2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione

2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione (PubChem CID 92977923) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
PubChem CID92977923
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
SMILESO=C1Nc2ccccc2CC[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N2O3/c21-16-15(10-9-11-5-1-4-8-14(11)19-16)20-17(22)12-6-2-3-7-13(12)18(20)23/h1-8,15H,9-10H2,(H,19,21)/t15-/m1/s1
InChIKeySMZOPJDSHVNPHT-OAHLLOKOSA-N
XLogP2.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione (CID 92977923) is 2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione is O=C1Nc2ccccc2CC[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione?
The InChIKey is SMZOPJDSHVNPHT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14N2O3/c21-16-15(10-9-11-5-1-4-8-14(11)19-16)20-17(22)12-6-2-3-7-13(12)18(20)23/h1-8,15H,9-10H2,(H,19,21)/t15-/m1/s1.
What are the key properties of 2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione?
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione has a molecular weight of 306.32 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 92977923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).