methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate

C24H25ClFN5O2 — CID 54185433

IUPACmethyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate
SMILESCOC(=O)C(CCN1CCCC1)=NNC1=Nc2cccc(F)c2C(c2cccc(Cl)c2)=NC1
InChIInChI=1S/C24H25ClFN5O2/c1-33-24(32)20(10-13-31-11-2-3-12-31)29-30-21-15-27-23(16-6-4-7-17(25)14-16)22-18(26)8-5-9-19(22)28-21/h4-9,14H,2-3,10-13,15H2,1H3,(H,28,30)
InChIKeyPETNYGJTSDZZLM-UHFFFAOYSA-N
MW469.95 g/mol
LogP3.96
Rot. Bonds6

About methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate

methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate (PubChem CID 54185433) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 g/mol. Its IUPAC name is methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate
PubChem CID54185433
Molecular FormulaC24H25ClFN5O2
Molecular Weight469.95 g/mol
Exact Mass469.17
IUPAC Namemethyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate
SMILESCOC(=O)C(CCN1CCCC1)=NNC1=Nc2cccc(F)c2C(c2cccc(Cl)c2)=NC1
InChIInChI=1S/C24H25ClFN5O2/c1-33-24(32)20(10-13-31-11-2-3-12-31)29-30-21-15-27-23(16-6-4-7-17(25)14-16)22-18(26)8-5-9-19(22)28-21/h4-9,14H,2-3,10-13,15H2,1H3,(H,28,30)
InChIKeyPETNYGJTSDZZLM-UHFFFAOYSA-N
XLogP3.96
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 53.96
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate?
The IUPAC name of methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate (CID 54185433) is methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate?
The canonical SMILES for methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate is COC(=O)C(CCN1CCCC1)=NNC1=Nc2cccc(F)c2C(c2cccc(Cl)c2)=NC1.
What is the InChIKey of methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate?
The InChIKey is PETNYGJTSDZZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c1-33-24(32)20(10-13-31-11-2-3-12-31)29-30-21-15-27-23(16-6-4-7-17(25)14-16)22-18(26)8-5-9-19(22)28-21/h4-9,14H,2-3,10-13,15H2,1H3,(H,28,30).
What are the key properties of methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate?
methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate has a molecular weight of 469.95 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-chlorophenyl)-6-fluoro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 54185433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).