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

C17H20FN3O4 — CID 88958445

IUPACethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C2CN(C)C(=O)c3cc(OCCF)ccc3N2CN1
InChIInChI=1S/C17H20FN3O4/c1-3-24-17(23)15-14-9-20(2)16(22)12-8-11(25-7-6-18)4-5-13(12)21(14)10-19-15/h4-5,8,19H,3,6-7,9-10H2,1-2H3
InChIKeyYHGPVQFBHAQHQO-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.26
Rot. Bonds5

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

ethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 88958445) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is ethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID88958445
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Nameethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C2CN(C)C(=O)c3cc(OCCF)ccc3N2CN1
InChIInChI=1S/C17H20FN3O4/c1-3-24-17(23)15-14-9-20(2)16(22)12-8-11(25-7-6-18)4-5-13(12)21(14)10-19-15/h4-5,8,19H,3,6-7,9-10H2,1-2H3
InChIKeyYHGPVQFBHAQHQO-UHFFFAOYSA-N
XLogP1.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 8-amino-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 11771025
ethyl 2-[(2-methyl-1-oxo-3H-isoindol-5-yl)oxy]-1,3-thiazole-5-carboxylate
CID 154793634
2-methyl-5-propoxy-3H-isoindol-1-one
CID 143666235
ethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10737466
6-[2-(dimethylamino)ethoxy]-2-methyl-3H-isoindol-1-one
CID 70886803
2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 175431731
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
8-fluoro-2-(2-hydroxyethyl)-5-methyl-6-oxo-1,4-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 70044546
ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate
CID 86600244
5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one
CID 168996417
8-(2-aminoethoxy)-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 83853207
ethyl 2-amino-5-[2-(dimethylamino)ethoxy]benzoate
CID 61306548

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 88958445) is ethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)C1=C2CN(C)C(=O)c3cc(OCCF)ccc3N2CN1.
What is the InChIKey of ethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is YHGPVQFBHAQHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-3-24-17(23)15-14-9-20(2)16(22)12-8-11(25-7-6-18)4-5-13(12)21(14)10-19-15/h4-5,8,19H,3,6-7,9-10H2,1-2H3.
What are the key properties of ethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 349.36 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2-fluoroethoxy)-5-methyl-6-oxo-2,4-dihydro-1H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 88958445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).