8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H23F3N4O5S — CID 155835412

IUPAC8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1Cc2cncn2CC(COCc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3S.C2HF3O2/c1-2-24(21,22)20-9-14(8-19-13-17-7-16(19)10-20)11-23-12-15-5-3-4-6-18-15;3-2(4,5)1(6)7/h3-7,13-14H,2,8-12H2,1H3;(H,6,7)
InChIKeyQFMMNHFLPAAEHE-UHFFFAOYSA-N
MW464.47 g/mol
LogP1.91
Rot. Bonds6

About 8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155835412) has the molecular formula C18H23F3N4O5S and a molecular weight of 464.47 g/mol. Its IUPAC name is 8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155835412
Molecular FormulaC18H23F3N4O5S
Molecular Weight464.47 g/mol
Exact Mass464.13
IUPAC Name8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1Cc2cncn2CC(COCc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3S.C2HF3O2/c1-2-24(21,22)20-9-14(8-19-13-17-7-16(19)10-20)11-23-12-15-5-3-4-6-18-15;3-2(4,5)1(6)7/h3-7,13-14H,2,8-12H2,1H3;(H,6,7)
InChIKeyQFMMNHFLPAAEHE-UHFFFAOYSA-N
XLogP1.91
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155835412) is 8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1Cc2cncn2CC(COCc2ccccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is QFMMNHFLPAAEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S.C2HF3O2/c1-2-24(21,22)20-9-14(8-19-13-17-7-16(19)10-20)11-23-12-15-5-3-4-6-18-15;3-2(4,5)1(6)7/h3-7,13-14H,2,8-12H2,1H3;(H,6,7).
What are the key properties of 8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 464.47 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).