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

C17H19N3O4 — CID 10806230

IUPACtert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(O)cc2C1=O
InChIInChI=1S/C17H19N3O4/c1-17(2,3)24-16(23)14-13-8-19(4)15(22)11-7-10(21)5-6-12(11)20(13)9-18-14/h5-7,9,21H,8H2,1-4H3
InChIKeyXJRDHPKTMGWJGN-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.12
Rot. Bonds1

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

tert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 10806230) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is tert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID10806230
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nametert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(O)cc2C1=O
InChIInChI=1S/C17H19N3O4/c1-17(2,3)24-16(23)14-13-8-19(4)15(22)11-7-10(21)5-6-12(11)20(13)9-18-14/h5-7,9,21H,8H2,1-4H3
InChIKeyXJRDHPKTMGWJGN-UHFFFAOYSA-N
XLogP2.12
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Flumazenil
CID 3373
Ro 14-7437
CID 127597
L-655,708
CID 5311203
RY024
CID 9927764
tert-butyl 8-iodo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10365897
Tert-butyl 14-ethyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 44297351
Ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 10041121
tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71521317
t-butyl 5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 398203
ethyl 8-methoxy-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate
CID 10087047
ethyl 8-ethyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10245056
Flumazenil Impurity 8
CID 20515347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of tert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 10806230) is tert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for tert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(O)cc2C1=O.
What is the InChIKey of tert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is XJRDHPKTMGWJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-17(2,3)24-16(23)14-13-8-19(4)15(22)11-7-10(21)5-6-12(11)20(13)9-18-14/h5-7,9,21H,8H2,1-4H3.
What are the key properties of tert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
tert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 10806230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).