ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C23H19N3O2 — CID 73021325

IUPACethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NC(C)c1c(C(=O)OCC)ncn1-2
InChIInChI=1S/C23H19N3O2/c1-4-16-11-12-19-18(13-16)20(17-9-7-6-8-10-17)25-15(3)22-21(23(27)28-5-2)24-14-26(19)22/h1,6-15H,5H2,2-3H3
InChIKeyMHZPHZBHXPTTMD-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.94
Rot. Bonds3

About ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 73021325) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID73021325
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Nameethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NC(C)c1c(C(=O)OCC)ncn1-2
InChIInChI=1S/C23H19N3O2/c1-4-16-11-12-19-18(13-16)20(17-9-7-6-8-10-17)25-15(3)22-21(23(27)28-5-2)24-14-26(19)22/h1,6-15H,5H2,2-3H3
InChIKeyMHZPHZBHXPTTMD-UHFFFAOYSA-N
XLogP3.94
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3H]RY80
CID 5311418
RY024
CID 9927764
HZ-166
CID 10309028
Sh-053-r-ch3-2'f
CID 11574585
3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 5255267
ethyl (7S)-11-oxo-14-(2-trimethylsilylethynyl)-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate
CID 10715591
3-({12-Ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-5-yl}carbonyloxy)propyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate
CID 21065276
2-[2-({12-Ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-5-yl}carbonyloxy)ethoxy]ethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate
CID 21065279
Ethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate
CID 21930923
Ethyl 15-ethynyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 11587779
Ethyl 15-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 20094046
5-Methyl-6-oxo-8-trimethylsilanylethynyl-5,6-dihydro-4H-2,5,10b-triaza-benzo[e]azulene-3-carboxylic acid tert-butyl ester
CID 10092944

Frequently Asked Questions

What is the IUPAC name of ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 73021325) is ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C#Cc1ccc2c(c1)C(c1ccccc1)=NC(C)c1c(C(=O)OCC)ncn1-2.
What is the InChIKey of ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is MHZPHZBHXPTTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-4-16-11-12-19-18(13-16)20(17-9-7-6-8-10-17)25-15(3)22-21(23(27)28-5-2)24-14-26(19)22/h1,6-15H,5H2,2-3H3.
What are the key properties of ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 73021325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).