methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate

C18H16BrN5O2 — CID 54203391

IUPACmethyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate
SMILESCOC(=O)C(C)=NNC1=Nc2ccc(Br)cc2C(c2ccccn2)=NC1
InChIInChI=1S/C18H16BrN5O2/c1-11(18(25)26-2)23-24-16-10-21-17(15-5-3-4-8-20-15)13-9-12(19)6-7-14(13)22-16/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyPQUQXNMZSNSSFG-UHFFFAOYSA-N
MW414.26 g/mol
LogP2.86
Rot. Bonds3

About methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate

methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate (PubChem CID 54203391) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate.

Molecular Properties

Compound Namemethyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate
PubChem CID54203391
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC Namemethyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate
SMILESCOC(=O)C(C)=NNC1=Nc2ccc(Br)cc2C(c2ccccn2)=NC1
InChIInChI=1S/C18H16BrN5O2/c1-11(18(25)26-2)23-24-16-10-21-17(15-5-3-4-8-20-15)13-9-12(19)6-7-14(13)22-16/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyPQUQXNMZSNSSFG-UHFFFAOYSA-N
XLogP2.86
TPSA88.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 52.86
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 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate with MolForge

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Launch Full Analysis

Related Compounds

(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazine
CID 12612400
acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028878
1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate
CID 142028882
(4aS)-8-bromo-1-(2-oxopropyl)-6-pyridin-2-yl-4,4a-dihydro-3H-pyrido[2,3-b][1,4]benzodiazepin-2-one
CID 170172617
acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate
CID 167507469
8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 21487149
2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride
CID 19866
(Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135721044
N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide
CID 88820974
[(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate
CID 88735994
ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate
CID 21266012
7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine
CID 118689002

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate?
The IUPAC name of methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate (CID 54203391) is methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate.
What is the SMILES notation for methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate?
The canonical SMILES for methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate is COC(=O)C(C)=NNC1=Nc2ccc(Br)cc2C(c2ccccn2)=NC1.
What is the InChIKey of methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate?
The InChIKey is PQUQXNMZSNSSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c1-11(18(25)26-2)23-24-16-10-21-17(15-5-3-4-8-20-15)13-9-12(19)6-7-14(13)22-16/h3-9H,10H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate?
methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate has a molecular weight of 414.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate is sourced from PubChem (CID 54203391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).