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

C15H16F3N3O3 — CID 86573659

IUPAC(3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1\C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C1=O
InChIInChI=1S/C15H16F3N3O3/c1-21-12-4-3-9(15(16,17)18)7-11(12)20-13(22)10(14(21)23)8-19-5-6-24-2/h3-4,7-8,19H,5-6H2,1-2H3,(H,20,22)/b10-8+
InChIKeyMXBDXQRZIGMALQ-CSKARUKUSA-N
MW343.31 g/mol
LogP1.74
Rot. Bonds4

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

(3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione (PubChem CID 86573659) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione
PubChem CID86573659
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name(3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1\C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C1=O
InChIInChI=1S/C15H16F3N3O3/c1-21-12-4-3-9(15(16,17)18)7-11(12)20-13(22)10(14(21)23)8-19-5-6-24-2/h3-4,7-8,19H,5-6H2,1-2H3,(H,20,22)/b10-8+
InChIKeyMXBDXQRZIGMALQ-CSKARUKUSA-N
XLogP1.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
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

CID 53357432
CID 53357432
CID 698316
CID 698316
CID 891690
CID 891690
CID 9547750
CID 9547750
CID 53325213
CID 53325213
CID 53321275
CID 53321275
CID 892077
CID 892077
CID 53317363
CID 53317363
CID 53322978
CID 53322978
CID 655533
CID 655533
CID 891590
CID 891590
CID 961068
CID 961068

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione (CID 86573659) is (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione is COCCN/C=C1\C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C1=O.
What is the InChIKey of (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione?
The InChIKey is MXBDXQRZIGMALQ-CSKARUKUSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-21-12-4-3-9(15(16,17)18)7-11(12)20-13(22)10(14(21)23)8-19-5-6-24-2/h3-4,7-8,19H,5-6H2,1-2H3,(H,20,22)/b10-8+.
What are the key properties of (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione?
(3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione has a molecular weight of 343.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-methoxyethylamino)methylidene]-1-methyl-7-(trifluoromethyl)-5H-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 86573659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).