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

C21H19ClF3N3O3 — CID 53317363

IUPAC(3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1\C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C21H19ClF3N3O3/c1-27-17-7-6-13(21(23,24)25)10-18(17)28(15-5-3-4-14(22)11-15)20(30)16(19(27)29)12-26-8-9-31-2/h3-7,10-12,26H,8-9H2,1-2H3/b16-12+
InChIKeyHGKCMIONCLOGCC-FOWTUZBSSA-N
MW453.85 g/mol
LogP4.12
Rot. Bonds5

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

(3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 53317363) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is (3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
PubChem CID53317363
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Name(3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1\C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C21H19ClF3N3O3/c1-27-17-7-6-13(21(23,24)25)10-18(17)28(15-5-3-4-14(22)11-15)20(30)16(19(27)29)12-26-8-9-31-2/h3-7,10-12,26H,8-9H2,1-2H3/b16-12+
InChIKeyHGKCMIONCLOGCC-FOWTUZBSSA-N
XLogP4.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.12
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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Related Compounds

(3z)-3-{[(2-Methoxyethyl)amino]methylidene}-1-Methyl-5-Phenyl-7-(Trifluoromethyl)-1h-1,5-Benzodiazepine-2,4(3h,5h)-Dione
CID 53357432
(3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione
CID 53317362
(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione
CID 53322591
(3E)-6-chloro-3-[(2-methoxyethylamino)methylene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 53322592
(3E)-3-[(2-methoxyethylamino)methylene]-1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 53325213
(3E)-6-chloro-3-[(2-methoxyethylamino)methylene]-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione
CID 53321274
(3E)-7-cyclopropyl-3-[(2-methoxyethylamino)methylene]-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 53321275
4-chloro-N-[3-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 25331935
(3E)-3-(butylaminomethylene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
CID 53319968
(3E)-5-(4-chlorophenyl)-3-[(2-methoxyethylamino)methylene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 53322978
(3E)-7-chloro-3-[(2-methoxyethylamino)methylene]-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione
CID 53326501
(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-(4-methylphenyl)-5H-1,5-benzodiazepine-2,4-dione
CID 53321273

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione (CID 53317363) is (3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione is COCCN/C=C1\C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of (3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is HGKCMIONCLOGCC-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c1-27-17-7-6-13(21(23,24)25)10-18(17)28(15-5-3-4-14(22)11-15)20(30)16(19(27)29)12-26-8-9-31-2/h3-7,10-12,26H,8-9H2,1-2H3/b16-12+.
What are the key properties of (3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
(3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 453.85 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 53317363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).