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

C21H15FN4O2 — CID 54468334

IUPAC[8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate
SMILESCC(=O)OC1N=C(c2ccccc2F)c2cc(C#N)ccc2-n2c(C)cnc21
InChIInChI=1S/C21H15FN4O2/c1-12-11-24-20-21(28-13(2)27)25-19(15-5-3-4-6-17(15)22)16-9-14(10-23)7-8-18(16)26(12)20/h3-9,11,21H,1-2H3
InChIKeyXGNQVSWNWNLXGP-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.60
Rot. Bonds2

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

[8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate (PubChem CID 54468334) has the molecular formula C21H15FN4O2 and a molecular weight of 374.38 g/mol. Its IUPAC name is [8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate.

Molecular Properties

Compound Name[8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate
PubChem CID54468334
Molecular FormulaC21H15FN4O2
Molecular Weight374.38 g/mol
Exact Mass374.12
IUPAC Name[8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate
SMILESCC(=O)OC1N=C(c2ccccc2F)c2cc(C#N)ccc2-n2c(C)cnc21
InChIInChI=1S/C21H15FN4O2/c1-12-11-24-20-21(28-13(2)27)25-19(15-5-3-4-6-17(15)22)16-9-14(10-23)7-8-18(16)26(12)20/h3-9,11,21H,1-2H3
InChIKeyXGNQVSWNWNLXGP-UHFFFAOYSA-N
XLogP3.60
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate?
The IUPAC name of [8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate (CID 54468334) is [8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate.
What is the SMILES notation for [8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate?
The canonical SMILES for [8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate is CC(=O)OC1N=C(c2ccccc2F)c2cc(C#N)ccc2-n2c(C)cnc21.
What is the InChIKey of [8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate?
The InChIKey is XGNQVSWNWNLXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O2/c1-12-11-24-20-21(28-13(2)27)25-19(15-5-3-4-6-17(15)22)16-9-14(10-23)7-8-18(16)26(12)20/h3-9,11,21H,1-2H3.
What are the key properties of [8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate?
[8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate has a molecular weight of 374.38 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-cyano-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl] acetate is sourced from PubChem (CID 54468334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).