5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole

C21H13N5O — CID 122582003

IUPAC5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
InChIInChI=1S/C21H13N5O/c1-2-14-6-7-17-15(9-14)20(16-5-3-4-8-23-16)24-10-18-21(25-12-26(17)18)19-11-22-13-27-19/h1,3-9,11-13H,10H2
InChIKeyKNCUEWYWBUIFTQ-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.25
Rot. Bonds2

About 5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole

5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole (PubChem CID 122582003) has the molecular formula C21H13N5O and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole
PubChem CID122582003
Molecular FormulaC21H13N5O
Molecular Weight351.37 g/mol
Exact Mass351.11
IUPAC Name5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
InChIInChI=1S/C21H13N5O/c1-2-14-6-7-17-15(9-14)20(16-5-3-4-8-23-16)24-10-18-21(25-12-26(17)18)19-11-22-13-27-19/h1,3-9,11-13H,10H2
InChIKeyKNCUEWYWBUIFTQ-UHFFFAOYSA-N
XLogP3.25
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.25
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 5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole?
The IUPAC name of 5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole (CID 122582003) is 5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole.
What is the SMILES notation for 5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole?
The canonical SMILES for 5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole is C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2.
What is the InChIKey of 5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole?
The InChIKey is KNCUEWYWBUIFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O/c1-2-14-6-7-17-15(9-14)20(16-5-3-4-8-23-16)24-10-18-21(25-12-26(17)18)19-11-22-13-27-19/h1,3-9,11-13H,10H2.
What are the key properties of 5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole?
5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole has a molecular weight of 351.37 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3-oxazole is sourced from PubChem (CID 122582003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).