ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C16H16FN3O3 — CID 71521210

IUPACethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(CC)C(=O)c1cc(F)ccc1-2
InChIInChI=1S/C16H16FN3O3/c1-3-19-8-13-14(16(22)23-4-2)18-9-20(13)12-6-5-10(17)7-11(12)15(19)21/h5-7,9H,3-4,8H2,1-2H3
InChIKeyWJTQEUPMSZSJSK-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.16
Rot. Bonds3

About ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 71521210) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID71521210
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Nameethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(CC)C(=O)c1cc(F)ccc1-2
InChIInChI=1S/C16H16FN3O3/c1-3-19-8-13-14(16(22)23-4-2)18-9-20(13)12-6-5-10(17)7-11(12)15(19)21/h5-7,9H,3-4,8H2,1-2H3
InChIKeyWJTQEUPMSZSJSK-UHFFFAOYSA-N
XLogP2.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 71521210) is ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN(CC)C(=O)c1cc(F)ccc1-2.
What is the InChIKey of ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is WJTQEUPMSZSJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-3-19-8-13-14(16(22)23-4-2)18-9-20(13)12-6-5-10(17)7-11(12)15(19)21/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-8-fluoro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 71521210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).