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

C18H16FN3 — CID 12802071

IUPAC6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCC1=NCC2CN=C(c3ccccc3F)c3ccccc3N12
InChIInChI=1S/C18H16FN3/c1-12-20-10-13-11-21-18(14-6-2-4-8-16(14)19)15-7-3-5-9-17(15)22(12)13/h2-9,13H,10-11H2,1H3
InChIKeyWGTOVEWGOOCGGM-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.28
Rot. Bonds1

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

6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 12802071) has the molecular formula C18H16FN3 and a molecular weight of 293.35 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID12802071
Molecular FormulaC18H16FN3
Molecular Weight293.35 g/mol
Exact Mass293.13
IUPAC Name6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCC1=NCC2CN=C(c3ccccc3F)c3ccccc3N12
InChIInChI=1S/C18H16FN3/c1-12-20-10-13-11-21-18(14-6-2-4-8-16(14)19)15-7-3-5-9-17(15)22(12)13/h2-9,13H,10-11H2,1H3
InChIKeyWGTOVEWGOOCGGM-UHFFFAOYSA-N
XLogP3.28
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine (CID 12802071) is 6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine is CC1=NCC2CN=C(c3ccccc3F)c3ccccc3N12.
What is the InChIKey of 6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is WGTOVEWGOOCGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3/c1-12-20-10-13-11-21-18(14-6-2-4-8-16(14)19)15-7-3-5-9-17(15)22(12)13/h2-9,13H,10-11H2,1H3.
What are the key properties of 6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine?
6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 293.35 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 12802071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).