2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide

C17H15ClN4O3 — CID 12517313

IUPAC2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide
SMILESNNC(=O)COc1ccc(C2=NCC(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H15ClN4O3/c18-11-3-6-14-13(7-11)17(20-8-15(23)21-14)10-1-4-12(5-2-10)25-9-16(24)22-19/h1-7H,8-9,19H2,(H,21,23)(H,22,24)
InChIKeyHJOWQWTZUKWYOL-UHFFFAOYSA-N
MW358.79 g/mol
LogP1.50
Rot. Bonds4

About 2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide

2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide (PubChem CID 12517313) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is 2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide.

Molecular Properties

Compound Name2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide
PubChem CID12517313
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide
SMILESNNC(=O)COc1ccc(C2=NCC(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H15ClN4O3/c18-11-3-6-14-13(7-11)17(20-8-15(23)21-14)10-1-4-12(5-2-10)25-9-16(24)22-19/h1-7H,8-9,19H2,(H,21,23)(H,22,24)
InChIKeyHJOWQWTZUKWYOL-UHFFFAOYSA-N
XLogP1.50
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 12522161
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methylcyclopropane
CID 169181138
2-[4-(3-amino-1H-indazol-5-yl)phenoxy]acetohydrazide
CID 11558446
5-benzyl-7-chloro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 154109464
N-(4-chlorophenyl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]acetamide
CID 127037567
7-(1-hydroxypropyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 161069194
7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 161006111
2-(4-chlorophenoxy)-N-(2,4-dioxoimidazolidin-1-yl)acetamide
CID 4825746
2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 4973657
2-[4-(trifluoromethoxy)phenoxy]acetohydrazide
CID 2777305
2-(4-propan-2-ylphenoxy)acetohydrazide
CID 968935

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide?
The IUPAC name of 2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide (CID 12517313) is 2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide.
What is the SMILES notation for 2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide?
The canonical SMILES for 2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide is NNC(=O)COc1ccc(C2=NCC(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide?
The InChIKey is HJOWQWTZUKWYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c18-11-3-6-14-13(7-11)17(20-8-15(23)21-14)10-1-4-12(5-2-10)25-9-16(24)22-19/h1-7H,8-9,19H2,(H,21,23)(H,22,24).
What are the key properties of 2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide?
2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide has a molecular weight of 358.79 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)phenoxy]acetohydrazide is sourced from PubChem (CID 12517313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).