tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C17H18N4O5 — CID 10066952

IUPACtert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H18N4O5/c1-17(2,3)26-16(23)14-13-8-19(4)15(22)11-7-10(21(24)25)5-6-12(11)20(13)9-18-14/h5-7,9H,8H2,1-4H3
InChIKeyRELKUIIVWKRWEL-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 10066952) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID10066952
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Nametert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H18N4O5/c1-17(2,3)26-16(23)14-13-8-19(4)15(22)11-7-10(21(24)25)5-6-12(11)20(13)9-18-14/h5-7,9H,8H2,1-4H3
InChIKeyRELKUIIVWKRWEL-UHFFFAOYSA-N
XLogP2.32
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 10066952) is tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is RELKUIIVWKRWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-17(2,3)26-16(23)14-13-8-19(4)15(22)11-7-10(21(24)25)5-6-12(11)20(13)9-18-14/h5-7,9H,8H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-8-nitro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 10066952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).