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

C22H13N5O3 — CID 122582088

IUPAC5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESC#Cc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=NCc1c(-c3cnco3)ncn1-2
InChIInChI=1S/C22H13N5O3/c1-2-14-7-8-17-16(9-14)21(15-5-3-4-6-18(15)27(28)29)24-10-19-22(25-12-26(17)19)20-11-23-13-30-20/h1,3-9,11-13H,10H2
InChIKeyIZWLBIIKYYQNPE-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.77
Rot. Bonds3

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

5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (PubChem CID 122582088) has the molecular formula C22H13N5O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
PubChem CID122582088
Molecular FormulaC22H13N5O3
Molecular Weight395.38 g/mol
Exact Mass395.10
IUPAC Name5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESC#Cc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=NCc1c(-c3cnco3)ncn1-2
InChIInChI=1S/C22H13N5O3/c1-2-14-7-8-17-16(9-14)21(15-5-3-4-6-18(15)27(28)29)24-10-19-22(25-12-26(17)19)20-11-23-13-30-20/h1,3-9,11-13H,10H2
InChIKeyIZWLBIIKYYQNPE-UHFFFAOYSA-N
XLogP3.77
TPSA99.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The IUPAC name of 5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (CID 122582088) is 5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is C#Cc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=NCc1c(-c3cnco3)ncn1-2.
What is the InChIKey of 5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The InChIKey is IZWLBIIKYYQNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N5O3/c1-2-14-7-8-17-16(9-14)21(15-5-3-4-6-18(15)27(28)29)24-10-19-22(25-12-26(17)19)20-11-23-13-30-20/h1,3-9,11-13H,10H2.
What are the key properties of 5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole has a molecular weight of 395.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is sourced from PubChem (CID 122582088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).