5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

C16H17N3O3 — CID 70041867

IUPAC5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)c2n1-c1ccccc1C(=O)N(C)C2
InChIInChI=1S/C16H17N3O3/c1-9(2)14-17-13(16(21)22)12-8-18(3)15(20)10-6-4-5-7-11(10)19(12)14/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyJKWAFSCVPYZCPI-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.28
Rot. Bonds2

About 5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (PubChem CID 70041867) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
PubChem CID70041867
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)c2n1-c1ccccc1C(=O)N(C)C2
InChIInChI=1S/C16H17N3O3/c1-9(2)14-17-13(16(21)22)12-8-18(3)15(20)10-6-4-5-7-11(10)19(12)14/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyJKWAFSCVPYZCPI-UHFFFAOYSA-N
XLogP2.28
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid
CID 70043554
N-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)acetamide
CID 10400927
3,5-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 20523282
3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid
CID 10849046
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
1,2,5-trimethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
CID 18740850
5-methyl-1-(1-methylpiperidin-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one
CID 138387031
CID 18334383
CID 18334383
ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 157349812
5-methyl-3-prop-1-ynyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851551
4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione
CID 7442447
N'-hydroxy-2-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)ethanimidamide
CID 154477456

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The IUPAC name of 5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (CID 70041867) is 5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The canonical SMILES for 5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is CC(C)c1nc(C(=O)O)c2n1-c1ccccc1C(=O)N(C)C2.
What is the InChIKey of 5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The InChIKey is JKWAFSCVPYZCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-9(2)14-17-13(16(21)22)12-8-18(3)15(20)10-6-4-5-7-11(10)19(12)14/h4-7,9H,8H2,1-3H3,(H,21,22).
What are the key properties of 5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxo-1-propan-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 70041867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).