8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine

C19H17ClFN3 — CID 12801950

IUPAC8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCCC1=NCC2CN=C(c3ccccc3F)c3cc(Cl)ccc3N12
InChIInChI=1S/C19H17ClFN3/c1-2-18-22-10-13-11-23-19(14-5-3-4-6-16(14)21)15-9-12(20)7-8-17(15)24(13)18/h3-9,13H,2,10-11H2,1H3
InChIKeyNMSGYBQVITYOHL-UHFFFAOYSA-N
MW341.82 g/mol
LogP4.33
Rot. Bonds2

About 8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine

8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 12801950) has the molecular formula C19H17ClFN3 and a molecular weight of 341.82 g/mol. Its IUPAC name is 8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID12801950
Molecular FormulaC19H17ClFN3
Molecular Weight341.82 g/mol
Exact Mass341.11
IUPAC Name8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCCC1=NCC2CN=C(c3ccccc3F)c3cc(Cl)ccc3N12
InChIInChI=1S/C19H17ClFN3/c1-2-18-22-10-13-11-23-19(14-5-3-4-6-16(14)21)15-9-12(20)7-8-17(15)24(13)18/h3-9,13H,2,10-11H2,1H3
InChIKeyNMSGYBQVITYOHL-UHFFFAOYSA-N
XLogP4.33
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine (CID 12801950) is 8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine is CCC1=NCC2CN=C(c3ccccc3F)c3cc(Cl)ccc3N12.
What is the InChIKey of 8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is NMSGYBQVITYOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3/c1-2-18-22-10-13-11-23-19(14-5-3-4-6-16(14)21)15-9-12(20)7-8-17(15)24(13)18/h3-9,13H,2,10-11H2,1H3.
What are the key properties of 8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine?
8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 341.82 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 12801950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).