ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C21H16N4O2 — CID 10309028

IUPACethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIInChI=1S/C21H16N4O2/c1-3-14-8-9-17-15(11-14)19(16-7-5-6-10-22-16)23-12-18-20(21(26)27-4-2)24-13-25(17)18/h1,5-11,13H,4,12H2,2H3
InChIKeyZSEDMNMFODMQRD-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.78
Rot. Bonds3

About ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 10309028) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID10309028
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Nameethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIInChI=1S/C21H16N4O2/c1-3-14-8-9-17-15(11-14)19(16-7-5-6-10-22-16)23-12-18-20(21(26)27-4-2)24-13-25(17)18/h1,5-11,13H,4,12H2,2H3
InChIKeyZSEDMNMFODMQRD-UHFFFAOYSA-N
XLogP2.78
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 10309028) is ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2.
What is the InChIKey of ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is ZSEDMNMFODMQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-3-14-8-9-17-15(11-14)19(16-7-5-6-10-22-16)23-12-18-20(21(26)27-4-2)24-13-25(17)18/h1,5-11,13H,4,12H2,2H3.
What are the key properties of ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 10309028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).