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

C14H16ClN3O3 — CID 53322591

IUPAC(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1/C(=O)Nc2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C14H16ClN3O3/c1-18-12-4-3-9(15)7-11(12)17-13(19)10(14(18)20)8-16-5-6-21-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,17,19)/b10-8-
InChIKeyUUVXSTFPTJGEJL-NTMALXAHSA-N
MW309.75 g/mol
LogP1.37
Rot. Bonds4

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

(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione (PubChem CID 53322591) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione
PubChem CID53322591
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione
SMILESCOCCN/C=C1/C(=O)Nc2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C14H16ClN3O3/c1-18-12-4-3-9(15)7-11(12)17-13(19)10(14(18)20)8-16-5-6-21-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,17,19)/b10-8-
InChIKeyUUVXSTFPTJGEJL-NTMALXAHSA-N
XLogP1.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione?
The IUPAC name of (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione (CID 53322591) is (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione is COCCN/C=C1/C(=O)Nc2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione?
The InChIKey is UUVXSTFPTJGEJL-NTMALXAHSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-18-12-4-3-9(15)7-11(12)17-13(19)10(14(18)20)8-16-5-6-21-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,17,19)/b10-8-.
What are the key properties of (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione?
(3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione has a molecular weight of 309.75 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-chloro-3-[(2-methoxyethylamino)methylidene]-1-methyl-5H-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 53322591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).