1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione

C17H20N2O4 — CID 154859461

IUPAC1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione
SMILESCC1CN(C(=O)CCN2C(=O)CCC2=O)Cc2ccccc2O1
InChIInChI=1S/C17H20N2O4/c1-12-10-18(11-13-4-2-3-5-14(13)23-12)15(20)8-9-19-16(21)6-7-17(19)22/h2-5,12H,6-11H2,1H3
InChIKeyYWYXASHDVVVCMM-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.34
Rot. Bonds3

About 1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione

1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione (PubChem CID 154859461) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione
PubChem CID154859461
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione
SMILESCC1CN(C(=O)CCN2C(=O)CCC2=O)Cc2ccccc2O1
InChIInChI=1S/C17H20N2O4/c1-12-10-18(11-13-4-2-3-5-14(13)23-12)15(20)8-9-19-16(21)6-7-17(19)22/h2-5,12H,6-11H2,1H3
InChIKeyYWYXASHDVVVCMM-UHFFFAOYSA-N
XLogP1.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 166099874
1-[4-oxo-4-[(6R)-2,2,6-trimethylmorpholin-4-yl]butyl]-3,4-dihydroquinolin-2-one
CID 95317533
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
CID 118758965
1-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 60667552
[2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 125144176
1-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 119580581
1-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-3,4-dihydroquinolin-2-one
CID 111435932
(3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951332
2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide
CID 45192520
(2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42500743
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione (CID 154859461) is 1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione is CC1CN(C(=O)CCN2C(=O)CCC2=O)Cc2ccccc2O1.
What is the InChIKey of 1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione?
The InChIKey is YWYXASHDVVVCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12-10-18(11-13-4-2-3-5-14(13)23-12)15(20)8-9-19-16(21)6-7-17(19)22/h2-5,12H,6-11H2,1H3.
What are the key properties of 1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione?
1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione has a molecular weight of 316.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 154859461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).