(3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

C21H20F3N3O3 — CID 53325213

IUPAC(3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1\C(=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/h3-9,12-13,25H,10-11H2,1-2H3/b16-13+
InChIKeyZVVPSWCRCLQQOH-DTQAZKPQSA-N
MW419.40 g/mol
LogP3.47
Rot. Bonds5

About (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

(3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 53325213) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
PubChem CID53325213
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name(3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1\C(=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/h3-9,12-13,25H,10-11H2,1-2H3/b16-13+
InChIKeyZVVPSWCRCLQQOH-DTQAZKPQSA-N
XLogP3.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione (CID 53325213) is (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione is COCCN/C=C1\C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O.
What is the InChIKey of (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is ZVVPSWCRCLQQOH-DTQAZKPQSA-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/h3-9,12-13,25H,10-11H2,1-2H3/b16-13+.
What are the key properties of (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
(3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 419.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 53325213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).