2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione

C18H16N2O3 — CID 175194064

IUPAC2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione
SMILESO=C1NC2=CC=CCC2CCC1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H16N2O3/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/h1-4,6-8,11,15H,5,9-10H2,(H,19,21)
InChIKeyWRHRFUYFGVAFIO-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.02
Rot. Bonds1

About 2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione

2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione (PubChem CID 175194064) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione
PubChem CID175194064
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione
SMILESO=C1NC2=CC=CCC2CCC1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H16N2O3/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/h1-4,6-8,11,15H,5,9-10H2,(H,19,21)
InChIKeyWRHRFUYFGVAFIO-UHFFFAOYSA-N
XLogP2.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one
CID 172713565
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(1-methyl-2,4-dioxo-1,3-diazinan-5-yl)isoindole-1,3-dione
CID 135273269
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175735508
2-[(3R)-2-oxopiperidin-3-yl]isoindole-1,3-dione
CID 1494048
2-(2,6-dioxo-5-phenylpiperidin-3-yl)isoindole-1,3-dione
CID 10640444
2-[2-(2-aminoethoxy)ethoxy]ethanamine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 145382151
3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one
CID 19845922

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione (CID 175194064) is 2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione is O=C1NC2=CC=CCC2CCC1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione?
The InChIKey is WRHRFUYFGVAFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/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/h1-4,6-8,11,15H,5,9-10H2,(H,19,21).
What are the key properties of 2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione?
2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione has a molecular weight of 308.34 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175194064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).