ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C20H16FN3O2 — CID 53465602

IUPACethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccc(F)cc1)c1ccccc1-2
InChIInChI=1S/C20H16FN3O2/c1-2-26-20(25)19-17-11-22-18(13-7-9-14(21)10-8-13)15-5-3-4-6-16(15)24(17)12-23-19/h3-10,12H,2,11H2,1H3
InChIKeyHMYLYCITDAGQKR-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.54
Rot. Bonds3

About ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 53465602) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID53465602
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Nameethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccc(F)cc1)c1ccccc1-2
InChIInChI=1S/C20H16FN3O2/c1-2-26-20(25)19-17-11-22-18(13-7-9-14(21)10-8-13)15-5-3-4-6-16(15)24(17)12-23-19/h3-10,12H,2,11H2,1H3
InChIKeyHMYLYCITDAGQKR-UHFFFAOYSA-N
XLogP3.54
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 53465602) is ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN=C(c1ccc(F)cc1)c1ccccc1-2.
What is the InChIKey of ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is HMYLYCITDAGQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2/c1-2-26-20(25)19-17-11-22-18(13-7-9-14(21)10-8-13)15-5-3-4-6-16(15)24(17)12-23-19/h3-10,12H,2,11H2,1H3.
What are the key properties of ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 349.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 53465602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).