3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione

C25H28N2O5 — CID 45234351

IUPAC3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
SMILESCOCCCN1C(=O)CC(CC(=O)N2CCOc3ccccc3C2)(c2ccccc2)C1=O
InChIInChI=1S/C25H28N2O5/c1-31-14-7-12-27-23(29)17-25(24(27)30,20-9-3-2-4-10-20)16-22(28)26-13-15-32-21-11-6-5-8-19(21)18-26/h2-6,8-11H,7,12-18H2,1H3
InChIKeyYFJXRYCDGKVLLH-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.53
Rot. Bonds7

About 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione

3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione (PubChem CID 45234351) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
PubChem CID45234351
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
SMILESCOCCCN1C(=O)CC(CC(=O)N2CCOc3ccccc3C2)(c2ccccc2)C1=O
InChIInChI=1S/C25H28N2O5/c1-31-14-7-12-27-23(29)17-25(24(27)30,20-9-3-2-4-10-20)16-22(28)26-13-15-32-21-11-6-5-8-19(21)18-26/h2-6,8-11H,7,12-18H2,1H3
InChIKeyYFJXRYCDGKVLLH-UHFFFAOYSA-N
XLogP2.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione (CID 45234351) is 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione is COCCCN1C(=O)CC(CC(=O)N2CCOc3ccccc3C2)(c2ccccc2)C1=O.
What is the InChIKey of 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione?
The InChIKey is YFJXRYCDGKVLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-31-14-7-12-27-23(29)17-25(24(27)30,20-9-3-2-4-10-20)16-22(28)26-13-15-32-21-11-6-5-8-19(21)18-26/h2-6,8-11H,7,12-18H2,1H3.
What are the key properties of 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione?
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione has a molecular weight of 436.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 45234351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).