3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

C21H20F3N3O3 — CID 91899476

IUPAC3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
SMILESCOCC/N=C/C1C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C21H20F3N3O3/c1-26-17-9-8-14(21(22,23)24)12-18(17)27(15-6-4-3-5-7-15)20(29)16(19(26)28)13-25-10-11-30-2/h3-9,12-13,16H,10-11H2,1-2H3/b25-13+
InChIKeyHSWUMXMTMYQYAO-DHRITJCHSA-N
MW419.40 g/mol
LogP3.68
Rot. Bonds5

About 3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 91899476) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
PubChem CID91899476
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
SMILESCOCC/N=C/C1C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C21H20F3N3O3/c1-26-17-9-8-14(21(22,23)24)12-18(17)27(15-6-4-3-5-7-15)20(29)16(19(26)28)13-25-10-11-30-2/h3-9,12-13,16H,10-11H2,1-2H3/b25-13+
InChIKeyHSWUMXMTMYQYAO-DHRITJCHSA-N
XLogP3.68
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione (CID 91899476) is 3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione is COCC/N=C/C1C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O.
What is the InChIKey of 3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is HSWUMXMTMYQYAO-DHRITJCHSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-26-17-9-8-14(21(22,23)24)12-18(17)27(15-6-4-3-5-7-15)20(29)16(19(26)28)13-25-10-11-30-2/h3-9,12-13,16H,10-11H2,1-2H3/b25-13+.
What are the key properties of 3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 419.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyliminomethyl)-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 91899476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).