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

C19H24N4O3 — CID 10808192

IUPACtert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N(C)C)cc2C1=O
InChIInChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)16-15-10-22(6)17(24)13-9-12(21(4)5)7-8-14(13)23(15)11-20-16/h7-9,11H,10H2,1-6H3
InChIKeySBDBQMZCLBOJPE-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.48
Rot. Bonds2

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

tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 10808192) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID10808192
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Nametert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N(C)C)cc2C1=O
InChIInChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)16-15-10-22(6)17(24)13-9-12(21(4)5)7-8-14(13)23(15)11-20-16/h7-9,11H,10H2,1-6H3
InChIKeySBDBQMZCLBOJPE-UHFFFAOYSA-N
XLogP2.48
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 10808192) is tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N(C)C)cc2C1=O.
What is the InChIKey of tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is SBDBQMZCLBOJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)16-15-10-22(6)17(24)13-9-12(21(4)5)7-8-14(13)23(15)11-20-16/h7-9,11H,10H2,1-6H3.
What are the key properties of tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 10808192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).