(3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione

C15H18ClN3O3 — CID 53317362

IUPAC(3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)/C(=C\NCCOC)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C15H18ClN3O3/c1-3-19-13-5-4-10(16)8-12(13)18-14(20)11(15(19)21)9-17-6-7-22-2/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,18,20)/b11-9-
InChIKeyBXOCUMBWBGARDG-LUAWRHEFSA-N
MW323.78 g/mol
LogP1.76
Rot. Bonds5

About (3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione

(3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione (PubChem CID 53317362) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is (3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione
PubChem CID53317362
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name(3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)/C(=C\NCCOC)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C15H18ClN3O3/c1-3-19-13-5-4-10(16)8-12(13)18-14(20)11(15(19)21)9-17-6-7-22-2/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,18,20)/b11-9-
InChIKeyBXOCUMBWBGARDG-LUAWRHEFSA-N
XLogP1.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 51.76
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

(3E)-7-chloro-3-[(2-hydroxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 53322590
(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
N-(5-chloro-2-morpholin-4-ylphenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 4799940
(3E)-6-chloro-3-[(2-methoxyethylamino)methylene]-5-methyl-1-phenyl-1,5-benzodiazepine-2,4-dione
CID 53321274
(3E)-5-(3-chlorophenyl)-3-[(2-methoxyethylamino)methylene]-1-methyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 53317363
(3E)-3-(butylaminomethylene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
CID 53319968
(3E)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 53319969
(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
N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
CID 2953763

Frequently Asked Questions

What is the IUPAC name of (3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione (CID 53317362) is (3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione is CCN1C(=O)/C(=C\NCCOC)C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of (3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione?
The InChIKey is BXOCUMBWBGARDG-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-3-19-13-5-4-10(16)8-12(13)18-14(20)11(15(19)21)9-17-6-7-22-2/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,18,20)/b11-9-.
What are the key properties of (3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione?
(3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione has a molecular weight of 323.78 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-chloro-1-ethyl-3-[(2-methoxyethylamino)methylidene]-5H-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 53317362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).