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

C15H13F2N3O3 — CID 25112197

IUPAC2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCN1Cc2c(C(=O)OCCF)ncn2-c2ccc(F)cc2C1=O
InChIInChI=1S/C15H13F2N3O3/c1-19-7-12-13(15(22)23-5-4-16)18-8-20(12)11-3-2-9(17)6-10(11)14(19)21/h2-3,6,8H,4-5,7H2,1H3
InChIKeyFNQQVJPAJAYMIE-UHFFFAOYSA-N
MW321.28 g/mol
LogP1.72
Rot. Bonds3

About 2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 25112197) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is 2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID25112197
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCN1Cc2c(C(=O)OCCF)ncn2-c2ccc(F)cc2C1=O
InChIInChI=1S/C15H13F2N3O3/c1-19-7-12-13(15(22)23-5-4-16)18-8-20(12)11-3-2-9(17)6-10(11)14(19)21/h2-3,6,8H,4-5,7H2,1H3
InChIKeyFNQQVJPAJAYMIE-UHFFFAOYSA-N
XLogP1.72
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate with MolForge

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Related Compounds

Flumazenil
CID 3373
Bretazenil
CID 107926
ethyl 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 5081
Sarmazenil
CID 71231
Tert-butyl 14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 9823370
Iomazenil
CID 10251042
Ro 14-7437
CID 127597
[3H]RY80
CID 5311418
RY024
CID 9927764
Ethyl 8-bromo-5,6-dihydro-5-methyl-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate
CID 10737466
Ethyl 15-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 623268
3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 5255267

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of 2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 25112197) is 2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for 2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for 2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CN1Cc2c(C(=O)OCCF)ncn2-c2ccc(F)cc2C1=O.
What is the InChIKey of 2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is FNQQVJPAJAYMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c1-19-7-12-13(15(22)23-5-4-16)18-8-20(12)11-3-2-9(17)6-10(11)14(19)21/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 321.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 25112197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).