[6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate

C25H18FN3O3 — CID 57062538

IUPAC[6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc2c(c1)C(c1ccccc1F)=NCc1nc(-c3ccccc3)cn1-2
InChIInChI=1S/C25H18FN3O3/c1-31-25(30)32-17-11-12-22-19(13-17)24(18-9-5-6-10-20(18)26)27-14-23-28-21(15-29(22)23)16-7-3-2-4-8-16/h2-13,15H,14H2,1H3
InChIKeyKKFRYIOKIQTLFO-UHFFFAOYSA-N
MW427.44 g/mol
LogP5.17
Rot. Bonds3

About [6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate

[6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate (PubChem CID 57062538) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is [6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate.

Molecular Properties

Compound Name[6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate
PubChem CID57062538
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name[6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc2c(c1)C(c1ccccc1F)=NCc1nc(-c3ccccc3)cn1-2
InChIInChI=1S/C25H18FN3O3/c1-31-25(30)32-17-11-12-22-19(13-17)24(18-9-5-6-10-20(18)26)27-14-23-28-21(15-29(22)23)16-7-3-2-4-8-16/h2-13,15H,14H2,1H3
InChIKeyKKFRYIOKIQTLFO-UHFFFAOYSA-N
XLogP5.17
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate?
The IUPAC name of [6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate (CID 57062538) is [6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate.
What is the SMILES notation for [6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate?
The canonical SMILES for [6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate is COC(=O)Oc1ccc2c(c1)C(c1ccccc1F)=NCc1nc(-c3ccccc3)cn1-2.
What is the InChIKey of [6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate?
The InChIKey is KKFRYIOKIQTLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3/c1-31-25(30)32-17-11-12-22-19(13-17)24(18-9-5-6-10-20(18)26)27-14-23-28-21(15-29(22)23)16-7-3-2-4-8-16/h2-13,15H,14H2,1H3.
What are the key properties of [6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate?
[6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate has a molecular weight of 427.44 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-fluorophenyl)-2-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-8-yl] methyl carbonate is sourced from PubChem (CID 57062538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).