N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide

C14H15N5O2 — CID 154477456

IUPACN'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide
SMILESCN1Cc2c(CC(N)=NO)ncn2-c2ccccc2C1=O
InChIInChI=1S/C14H15N5O2/c1-18-7-12-10(6-13(15)17-21)16-8-19(12)11-5-3-2-4-9(11)14(18)20/h2-5,8,21H,6-7H2,1H3,(H2,15,17)
InChIKeyUEPOOTUYCIYMRD-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.75
Rot. Bonds2

About N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide

N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide (PubChem CID 154477456) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide
PubChem CID154477456
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC NameN'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide
SMILESCN1Cc2c(CC(N)=NO)ncn2-c2ccccc2C1=O
InChIInChI=1S/C14H15N5O2/c1-18-7-12-10(6-13(15)17-21)16-8-19(12)11-5-3-2-4-9(11)14(18)20/h2-5,8,21H,6-7H2,1H3,(H2,15,17)
InChIKeyUEPOOTUYCIYMRD-UHFFFAOYSA-N
XLogP0.75
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 20523282
3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71214680
N-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)acetamide
CID 10400927
5,8-dimethyl-3-(2-oxopropyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 70880369
5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851551
8-chloro-3-ethyl-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 10016265
8-cyclopropyl-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 46214570
8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbohydrazide
CID 71008767
3-(1,3-dihydroisoindol-2-yl)-N'-hydroxypropanimidamide
CID 76937288
ethyl 8-amino-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 11771025
ethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10737466
7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 139661068

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide?
The IUPAC name of N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide (CID 154477456) is N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide?
The canonical SMILES for N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide is CN1Cc2c(CC(N)=NO)ncn2-c2ccccc2C1=O.
What is the InChIKey of N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide?
The InChIKey is UEPOOTUYCIYMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-18-7-12-10(6-13(15)17-21)16-8-19(12)11-5-3-2-4-9(11)14(18)20/h2-5,8,21H,6-7H2,1H3,(H2,15,17).
What are the key properties of N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide?
N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide has a molecular weight of 285.31 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide is sourced from PubChem (CID 154477456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).