3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C21H21N3O3 — CID 71831272

IUPAC3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC(CC(=O)N2CCC(c3ccccc3)C2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H21N3O3/c25-19(24-11-10-15(13-24)14-6-2-1-3-7-14)12-18-21(27)22-17-9-5-4-8-16(17)20(26)23-18/h1-9,15,18H,10-13H2,(H,22,27)(H,23,26)
InChIKeyMBBBRDXSKRRGFX-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.14
Rot. Bonds3

About 3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 71831272) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID71831272
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC(CC(=O)N2CCC(c3ccccc3)C2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H21N3O3/c25-19(24-11-10-15(13-24)14-6-2-1-3-7-14)12-18-21(27)22-17-9-5-4-8-16(17)20(26)23-18/h1-9,15,18H,10-13H2,(H,22,27)(H,23,26)
InChIKeyMBBBRDXSKRRGFX-UHFFFAOYSA-N
XLogP2.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 71831272) is 3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1NC(CC(=O)N2CCC(c3ccccc3)C2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is MBBBRDXSKRRGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-19(24-11-10-15(13-24)14-6-2-1-3-7-14)12-18-21(27)22-17-9-5-4-8-16(17)20(26)23-18/h1-9,15,18H,10-13H2,(H,22,27)(H,23,26).
What are the key properties of 3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 363.42 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 71831272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).