tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C19H22FN3O4 — CID 71521317

IUPACtert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(OCCF)cc2C1=O
InChIInChI=1S/C19H22FN3O4/c1-19(2,3)27-18(25)16-15-10-22(4)17(24)13-9-12(26-8-7-20)5-6-14(13)23(15)11-21-16/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyFSJSTHWSUJSLCK-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 71521317) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID71521317
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Nametert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(OCCF)cc2C1=O
InChIInChI=1S/C19H22FN3O4/c1-19(2,3)27-18(25)16-15-10-22(4)17(24)13-9-12(26-8-7-20)5-6-14(13)23(15)11-21-16/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyFSJSTHWSUJSLCK-UHFFFAOYSA-N
XLogP2.76
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 71521317) is tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(OCCF)cc2C1=O.
What is the InChIKey of tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is FSJSTHWSUJSLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-19(2,3)27-18(25)16-15-10-22(4)17(24)13-9-12(26-8-7-20)5-6-14(13)23(15)11-21-16/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 71521317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).