1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione

C21H21N3O2 — CID 175327614

IUPAC1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione
SMILESC1=CNc2ccccc2C=N1.CN1C(=O)CC(C)(c2ccccc2)C1=O
InChIInChI=1S/C12H13NO2.C9H8N2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15;1-2-4-9-8(3-1)7-10-5-6-11-9/h3-7H,8H2,1-2H3;1-7,11H
InChIKeyZMACIIQRNYCOBV-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.34
Rot. Bonds1

About 1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione

1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione (PubChem CID 175327614) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione
PubChem CID175327614
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione
SMILESC1=CNc2ccccc2C=N1.CN1C(=O)CC(C)(c2ccccc2)C1=O
InChIInChI=1S/C12H13NO2.C9H8N2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15;1-2-4-9-8(3-1)7-10-5-6-11-9/h3-7H,8H2,1-2H3;1-7,11H
InChIKeyZMACIIQRNYCOBV-UHFFFAOYSA-N
XLogP3.34
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione?
The IUPAC name of 1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione (CID 175327614) is 1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione is C1=CNc2ccccc2C=N1.CN1C(=O)CC(C)(c2ccccc2)C1=O.
What is the InChIKey of 1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione?
The InChIKey is ZMACIIQRNYCOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2.C9H8N2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15;1-2-4-9-8(3-1)7-10-5-6-11-9/h3-7H,8H2,1-2H3;1-7,11H.
What are the key properties of 1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione?
1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione has a molecular weight of 347.42 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 175327614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).