diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate

C23H23ClN4O4 — CID 21441658

IUPACdiethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate
SMILESCCOC(=O)C/C(=N/NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1)C(=O)OCC
InChIInChI=1S/C23H23ClN4O4/c1-3-31-21(29)13-19(23(30)32-4-2)27-28-20-14-25-22(15-8-6-5-7-9-15)17-12-16(24)10-11-18(17)26-20/h5-12H,3-4,13-14H2,1-2H3,(H,26,28)/b27-19-
InChIKeyBHZFMSRBSSFXHZ-DIBXZPPDSA-N
MW454.91 g/mol
LogP3.68
Rot. Bonds7

About diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate

diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate (PubChem CID 21441658) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate.

Molecular Properties

Compound Namediethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate
PubChem CID21441658
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Namediethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate
SMILESCCOC(=O)C/C(=N/NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1)C(=O)OCC
InChIInChI=1S/C23H23ClN4O4/c1-3-31-21(29)13-19(23(30)32-4-2)27-28-20-14-25-22(15-8-6-5-7-9-15)17-12-16(24)10-11-18(17)26-20/h5-12H,3-4,13-14H2,1-2H3,(H,26,28)/b27-19-
InChIKeyBHZFMSRBSSFXHZ-DIBXZPPDSA-N
XLogP3.68
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate?
The IUPAC name of diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate (CID 21441658) is diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate.
What is the SMILES notation for diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate?
The canonical SMILES for diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate is CCOC(=O)C/C(=N/NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1)C(=O)OCC.
What is the InChIKey of diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate?
The InChIKey is BHZFMSRBSSFXHZ-DIBXZPPDSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-3-31-21(29)13-19(23(30)32-4-2)27-28-20-14-25-22(15-8-6-5-7-9-15)17-12-16(24)10-11-18(17)26-20/h5-12H,3-4,13-14H2,1-2H3,(H,26,28)/b27-19-.
What are the key properties of diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate?
diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate has a molecular weight of 454.91 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanedioate is sourced from PubChem (CID 21441658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).