methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate

C22H23Cl2N5O2 — CID 21441626

IUPACmethyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate
SMILESCOC(=O)/C(CCN(C)C)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C22H23Cl2N5O2/c1-29(2)11-10-19(22(30)31-3)27-28-20-13-25-21(15-6-4-5-7-17(15)24)16-12-14(23)8-9-18(16)26-20/h4-9,12H,10-11,13H2,1-3H3,(H,26,28)/b27-19-
InChIKeyMGDUBYHRFVRYDA-DIBXZPPDSA-N
MW460.37 g/mol
LogP3.94
Rot. Bonds6

About methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate

methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate (PubChem CID 21441626) has the molecular formula C22H23Cl2N5O2 and a molecular weight of 460.37 g/mol. Its IUPAC name is methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate
PubChem CID21441626
Molecular FormulaC22H23Cl2N5O2
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Namemethyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate
SMILESCOC(=O)/C(CCN(C)C)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C22H23Cl2N5O2/c1-29(2)11-10-19(22(30)31-3)27-28-20-13-25-21(15-6-4-5-7-17(15)24)16-12-14(23)8-9-18(16)26-20/h4-9,12H,10-11,13H2,1-3H3,(H,26,28)/b27-19-
InChIKeyMGDUBYHRFVRYDA-DIBXZPPDSA-N
XLogP3.94
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate?
The IUPAC name of methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate (CID 21441626) is methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate.
What is the SMILES notation for methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate?
The canonical SMILES for methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate is COC(=O)/C(CCN(C)C)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.
What is the InChIKey of methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate?
The InChIKey is MGDUBYHRFVRYDA-DIBXZPPDSA-N. The full InChI is InChI=1S/C22H23Cl2N5O2/c1-29(2)11-10-19(22(30)31-3)27-28-20-13-25-21(15-6-4-5-7-17(15)24)16-12-14(23)8-9-18(16)26-20/h4-9,12H,10-11,13H2,1-3H3,(H,26,28)/b27-19-.
What are the key properties of methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate?
methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate has a molecular weight of 460.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoate is sourced from PubChem (CID 21441626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).