methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate

C25H28ClN5O3 — CID 21441590

IUPACmethyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate
SMILESCOC(=O)/C(CCCN1CCOCC1)=N/NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C25H28ClN5O3/c1-33-25(32)22(8-5-11-31-12-14-34-15-13-31)29-30-23-17-27-24(18-6-3-2-4-7-18)20-16-19(26)9-10-21(20)28-23/h2-4,6-7,9-10,16H,5,8,11-15,17H2,1H3,(H,28,30)/b29-22+
InChIKeyGFRLAVRCLHREBR-QUPMIFSKSA-N
MW481.98 g/mol
LogP3.45
Rot. Bonds7

About methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate

methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate (PubChem CID 21441590) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate
PubChem CID21441590
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Namemethyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate
SMILESCOC(=O)/C(CCCN1CCOCC1)=N/NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C25H28ClN5O3/c1-33-25(32)22(8-5-11-31-12-14-34-15-13-31)29-30-23-17-27-24(18-6-3-2-4-7-18)20-16-19(26)9-10-21(20)28-23/h2-4,6-7,9-10,16H,5,8,11-15,17H2,1H3,(H,28,30)/b29-22+
InChIKeyGFRLAVRCLHREBR-QUPMIFSKSA-N
XLogP3.45
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.45
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 methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate?
The IUPAC name of methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate (CID 21441590) is methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate.
What is the SMILES notation for methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate?
The canonical SMILES for methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate is COC(=O)/C(CCCN1CCOCC1)=N/NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1.
What is the InChIKey of methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate?
The InChIKey is GFRLAVRCLHREBR-QUPMIFSKSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-33-25(32)22(8-5-11-31-12-14-34-15-13-31)29-30-23-17-27-24(18-6-3-2-4-7-18)20-16-19(26)9-10-21(20)28-23/h2-4,6-7,9-10,16H,5,8,11-15,17H2,1H3,(H,28,30)/b29-22+.
What are the key properties of methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate?
methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate has a molecular weight of 481.98 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-5-morpholin-4-ylpentanoate is sourced from PubChem (CID 21441590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).