tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C17H18FN3O3 — CID 71521315

IUPACtert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2cccc(F)c2C1=O
InChIInChI=1S/C17H18FN3O3/c1-17(2,3)24-16(23)14-12-8-20(4)15(22)13-10(18)6-5-7-11(13)21(12)9-19-14/h5-7,9H,8H2,1-4H3
InChIKeyGCWJYVYFEULEPZ-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.55
Rot. Bonds1

About tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 71521315) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID71521315
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Nametert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2cccc(F)c2C1=O
InChIInChI=1S/C17H18FN3O3/c1-17(2,3)24-16(23)14-12-8-20(4)15(22)13-10(18)6-5-7-11(13)21(12)9-19-14/h5-7,9H,8H2,1-4H3
InChIKeyGCWJYVYFEULEPZ-UHFFFAOYSA-N
XLogP2.55
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 71521315) is tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2cccc(F)c2C1=O.
What is the InChIKey of tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is GCWJYVYFEULEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-17(2,3)24-16(23)14-12-8-20(4)15(22)13-10(18)6-5-7-11(13)21(12)9-19-14/h5-7,9H,8H2,1-4H3.
What are the key properties of tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 71521315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).